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-3H-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 160016346

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-3H-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-3H-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 160016346) has the molecular formula C168H194Cl2F2N16O8S3 and a molecular weight of 2770.50 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-3H-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-3H-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: 160016346
• Molecular Formula: C168H194Cl2F2N16O8S3
• Molecular Weight: 2770.50 g/mol
• Exact Mass: 2768.38
• 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-3H-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: CCC1=CC=C(S1)C.CCC1=NCC2=C1C=CC(=C2)C.CC1C=NC2=C1C=C(C=C2)C.CC1=CCC2=C1C=CC(=C2)C.CC1=CC=C(C=C1)N.CC1=CC(=CC=C1)N.CC1=CC(=C(C=C1)C)C.CC1=CC2=C(C=C1)OCC2.CC1=CC2=C(C=C1)NC=C2.CC1=CC2=C(NN=C2C=C1)C.CC1=CC2=C(C=C1)C=CN2.CC1=CC2=C(C=C1)C(=CN2)C.CC1=CC2=C(C=C1)N=C(N2)C.CC1=CC(=C(C=C1)O)O.CC1=CC(=C(C=C1)Cl)O.CC1=CC(=C(C(=C1)F)O)F.CC1=CSC(=C1)CO.CC1=CSC(=C1)OC.CC1=C(C=CC(=C1)O)Cl.CC1=CN=C(N=C1)C.CC1=CN=C(N=C1)N
• 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;3-6,8H,1-2H3;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: OKASWAUMMDVQQU-UHFFFAOYSA-N
• XLogP: —
• TPSA: 484.00 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 4
• Heavy Atoms: 199
• Complexity: 2310

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2770.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

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-3H-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-3H-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 160016346) 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-3H-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-3H-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-3H-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 CCC1=CC=C(S1)C.CCC1=NCC2=C1C=CC(=C2)C.CC1C=NC2=C1C=C(C=C2)C.CC1=CCC2=C1C=CC(=C2)C.CC1=CC=C(C=C1)N.CC1=CC(=CC=C1)N.CC1=CC(=C(C=C1)C)C.CC1=CC2=C(C=C1)OCC2.CC1=CC2=C(C=C1)NC=C2.CC1=CC2=C(NN=C2C=C1)C.CC1=CC2=C(C=C1)C=CN2.CC1=CC2=C(C=C1)C(=CN2)C.CC1=CC2=C(C=C1)N=C(N2)C.CC1=CC(=C(C=C1)O)O.CC1=CC(=C(C=C1)Cl)O.CC1=CC(=C(C(=C1)F)O)F.CC1=CSC(=C1)CO.CC1=CSC(=C1)OC.CC1=C(C=CC(=C1)O)Cl.CC1=CN=C(N=C1)C.CC1=CN=C(N=C1)N.

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-3H-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 OKASWAUMMDVQQU-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;3-6,8H,1-2H3;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-3H-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-3H-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 2770.50 g/mol, XLogP of not available, 4 rotatable bonds, 14 hydrogen bond donors, and 24 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-3H-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 160016346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).