2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene
C168H194Cl2F2N16O8S3 — CID 159987810
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene
SMILESCC1=CCc2cc(C)ccc21.CCC1=NCc2cc(C)ccc21.CCc1ccc(C)s1.COc1cc(C)cs1.Cc1cc(F)c(O)c(F)c1.Cc1cc(O)ccc1Cl.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(O)c1.Cc1ccc(N)cc1.Cc1ccc(O)c(O)c1.Cc1ccc2[nH]cc(C)c2c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2cc[nH]c2c1.Cc1ccc2n[nH]c(C)c2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1cccc(N)c1.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1csc(CO)c1
InChIInChI=1S/C11H13N.C11H12.2C10H11N.2C9H10N2.2C9H9N.C9H10O.C9H12.2C7H7ClO.C7H6F2O.2C7H9N.C7H8O2.C7H10S.C6H8N2.2C6H8OS.C5H7N3/c1-3-11-10-5-4-8(2)6-9(10)7-12-11;1-8-3-6-11-9(2)4-5-10(11)7-8;1-7-3-4-10-9(5-7)8(2)6-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-6-3-4-9-8(5-6)7(2)10-11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-4-5-8(2)9(3)6-7;1-5-4-6(9)2-3-7(5)8;1-5-2-3-6(8)7(9)4-5;1-4-2-5(8)7(10)6(9)3-4;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-2-3-6(8)7(9)4-5;1-3-7-5-4-6(2)8-7;1-5-3-7-6(2)8-4-5;1-5-3-6(7-2)8-4-5;1-5-2-6(3-7)8-4-5;1-4-2-7-5(6)8-3-4/h4-6H,3,7H2,1-2H3;3-4,6-7H,5H2,1-2H3;2*3-6,11H,1-2H3;2*3-5H,1-2H3,(H,10,11);2*2-6,10H,1H3;2-3,6H,4-5H2,1H3;4-6H,1-3H3;2*2-4,9H,1H3;2-3,10H,1H3;2*2-5H,8H2,1H3;2-4,8-9H,1H3;4-5H,3H2,1-2H3;2*3-4H,1-2H3;2,4,7H,3H2,1H3;2-3H,1H3,(H2,6,7,8)
InChIKeyOGODTZNLOIQNMO-UHFFFAOYSA-N
MW2770.61 g/mol
LogP44.03
Rot. Bonds4
About 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene
2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene (PubChem CID 159987810) has the molecular formula C168H194Cl2F2N16O8S3 and a molecular weight of 2770.61 g/mol. Its IUPAC name is 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene.
Molecular Properties
| Compound Name | 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene |
|---|---|
| PubChem CID | 159987810 |
| Molecular Formula | C168H194Cl2F2N16O8S3 |
| Molecular Weight | 2770.61 g/mol |
| Exact Mass | 2767.38 |
| IUPAC Name | 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene |
| SMILES | CC1=CCc2cc(C)ccc21.CCC1=NCc2cc(C)ccc21.CCc1ccc(C)s1.COc1cc(C)cs1.Cc1cc(F)c(O)c(F)c1.Cc1cc(O)ccc1Cl.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(O)c1.Cc1ccc(N)cc1.Cc1ccc(O)c(O)c1.Cc1ccc2[nH]cc(C)c2c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2cc[nH]c2c1.Cc1ccc2n[nH]c(C)c2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1cccc(N)c1.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1csc(CO)c1 |
| InChI | InChI=1S/C11H13N.C11H12.2C10H11N.2C9H10N2.2C9H9N.C9H10O.C9H12.2C7H7ClO.C7H6F2O.2C7H9N.C7H8O2.C7H10S.C6H8N2.2C6H8OS.C5H7N3/c1-3-11-10-5-4-8(2)6-9(10)7-12-11;1-8-3-6-11-9(2)4-5-10(11)7-8;1-7-3-4-10-9(5-7)8(2)6-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-6-3-4-9-8(5-6)7(2)10-11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-4-5-8(2)9(3)6-7;1-5-4-6(9)2-3-7(5)8;1-5-2-3-6(8)7(9)4-5;1-4-2-5(8)7(10)6(9)3-4;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-2-3-6(8)7(9)4-5;1-3-7-5-4-6(2)8-7;1-5-3-7-6(2)8-4-5;1-5-3-6(7-2)8-4-5;1-5-2-6(3-7)8-4-5;1-4-2-7-5(6)8-3-4/h4-6H,3,7H2,1-2H3;3-4,6-7H,5H2,1-2H3;2*3-6,11H,1-2H3;2*3-5H,1-2H3,(H,10,11);2*2-6,10H,1H3;2-3,6H,4-5H2,1H3;4-6H,1-3H3;2*2-4,9H,1H3;2-3,10H,1H3;2*2-5H,8H2,1H3;2-4,8-9H,1H3;4-5H,3H2,1-2H3;2*3-4H,1-2H3;2,4,7H,3H2,1H3;2-3H,1H3,(H2,6,7,8) |
| InChIKey | OGODTZNLOIQNMO-UHFFFAOYSA-N |
| XLogP | 44.03 |
| TPSA | 402.34 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 199 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2770.61 |
| LogP ≤ 5 | 44.03 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene?
The IUPAC name of 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene (CID 159987810) is 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene.
What is the SMILES notation for 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene?
The canonical SMILES for 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene is CC1=CCc2cc(C)ccc21.CCC1=NCc2cc(C)ccc21.CCc1ccc(C)s1.COc1cc(C)cs1.Cc1cc(F)c(O)c(F)c1.Cc1cc(O)ccc1Cl.Cc1ccc(C)c(C)c1.Cc1ccc(Cl)c(O)c1.Cc1ccc(N)cc1.Cc1ccc(O)c(O)c1.Cc1ccc2[nH]cc(C)c2c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(C)c[nH]c2c1.Cc1ccc2c(c1)CCO2.Cc1ccc2cc[nH]c2c1.Cc1ccc2n[nH]c(C)c2c1.Cc1ccc2nc(C)[nH]c2c1.Cc1cccc(N)c1.Cc1cnc(C)nc1.Cc1cnc(N)nc1.Cc1csc(CO)c1.
What is the InChIKey of 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene?
The InChIKey is OGODTZNLOIQNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.C11H12.2C10H11N.2C9H10N2.2C9H9N.C9H10O.C9H12.2C7H7ClO.C7H6F2O.2C7H9N.C7H8O2.C7H10S.C6H8N2.2C6H8OS.C5H7N3/c1-3-11-10-5-4-8(2)6-9(10)7-12-11;1-8-3-6-11-9(2)4-5-10(11)7-8;1-7-3-4-10-9(5-7)8(2)6-11-10;1-7-3-4-9-8(2)6-11-10(9)5-7;1-6-3-4-9-8(5-6)7(2)10-11-9;1-6-3-4-8-9(5-6)11-7(2)10-8;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-4-5-8(2)9(3)6-7;1-5-4-6(9)2-3-7(5)8;1-5-2-3-6(8)7(9)4-5;1-4-2-5(8)7(10)6(9)3-4;1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-5-2-3-6(8)7(9)4-5;1-3-7-5-4-6(2)8-7;1-5-3-7-6(2)8-4-5;1-5-3-6(7-2)8-4-5;1-5-2-6(3-7)8-4-5;1-4-2-7-5(6)8-3-4/h4-6H,3,7H2,1-2H3;3-4,6-7H,5H2,1-2H3;2*3-6,11H,1-2H3;2*3-5H,1-2H3,(H,10,11);2*2-6,10H,1H3;2-3,6H,4-5H2,1H3;4-6H,1-3H3;2*2-4,9H,1H3;2-3,10H,1H3;2*2-5H,8H2,1H3;2-4,8-9H,1H3;4-5H,3H2,1-2H3;2*3-4H,1-2H3;2,4,7H,3H2,1H3;2-3H,1H3,(H2,6,7,8).
What are the key properties of 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene?
2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene has a molecular weight of 2770.61 g/mol, XLogP of 44.03, 4 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylphenol;4-chloro-3-methylphenol;2,6-difluoro-4-methylphenol;2,6-dimethyl-1H-benzimidazole;3,5-dimethyl-2H-indazole;3,6-dimethyl-1H-indene;3,5-dimethyl-1H-indole;3,6-dimethyl-1H-indole;2,5-dimethylpyrimidine;3-ethyl-6-methyl-1H-isoindole;2-ethyl-5-methylthiophene;2-methoxy-4-methylthiophene;3-methylaniline;4-methylaniline;4-methylbenzene-1,2-diol;5-methyl-2,3-dihydro-1-benzofuran;5-methyl-1H-indole;6-methyl-1H-indole;5-methylpyrimidin-2-amine;(4-methylthiophen-2-yl)methanol;1,2,4-trimethylbenzene is sourced from PubChem (CID 159987810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159987810 — identifiers, structure, computed properties (public domain)
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