5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid

C98H87Cl3F3N23O8S — CID 158428817

IUPAC5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid
SMILESCCOc1ccc2nc(C)[nH]c2c1.CNC(=O)c1ccc2nc(C)[nH]c2c1.Cc1nc2c(-c3ccccc3)cccc2[nH]1.Cc1nc2cc(Cl)c(Cl)cc2[nH]1.Cc1nc2cc(Cl)c(F)cc2[nH]1.Cc1nc2cc(F)c(F)cc2[nH]1.Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.Cc1nc2ccc(C(N)=O)cc2[nH]1.Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.O=C(O)c1cccc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H12N2O.C14H12N2.C10H11N3O.C10H12N2O.C9H9N3O.C8H6Cl2N2.C8H6ClFN2.C8H6F2N2.C8H7N3O2.C8H6N2O2S/c1-10-16-13-8-7-12(9-14(13)17-10)15(18)11-5-3-2-4-6-11;1-10-15-13-9-5-8-12(14(13)16-10)11-6-3-2-4-7-11;1-6-12-8-4-3-7(10(14)11-2)5-9(8)13-6;1-3-13-8-4-5-9-10(6-8)12-7(2)11-9;1-5-11-7-3-2-6(9(10)13)4-8(7)12-5;3*1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-9-7-3-2-6(11(12)13)4-8(7)10-5;11-7(12)4-2-1-3-5-6(4)10-8(13)9-5/h2-9H,1H3,(H,16,17);2-9H,1H3,(H,15,16);3-5H,1-2H3,(H,11,14)(H,12,13);4-6H,3H2,1-2H3,(H,11,12);2-4H,1H3,(H2,10,13)(H,11,12);3*2-3H,1H3,(H,11,12);2-4H,1H3,(H,9,10);1-3H,(H,11,12)(H2,9,10,13)
InChIKeyHBJZBKVNKXBHAZ-UHFFFAOYSA-N
MW1910.35 g/mol
LogP22.81
Rot. Bonds9

About 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid

5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid (PubChem CID 158428817) has the molecular formula C98H87Cl3F3N23O8S and a molecular weight of 1910.35 g/mol. Its IUPAC name is 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid
PubChem CID158428817
Molecular FormulaC98H87Cl3F3N23O8S
Molecular Weight1910.35 g/mol
Exact Mass1907.58
IUPAC Name5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid
SMILESCCOc1ccc2nc(C)[nH]c2c1.CNC(=O)c1ccc2nc(C)[nH]c2c1.Cc1nc2c(-c3ccccc3)cccc2[nH]1.Cc1nc2cc(Cl)c(Cl)cc2[nH]1.Cc1nc2cc(Cl)c(F)cc2[nH]1.Cc1nc2cc(F)c(F)cc2[nH]1.Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.Cc1nc2ccc(C(N)=O)cc2[nH]1.Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.O=C(O)c1cccc2[nH]c(=S)[nH]c12
InChIInChI=1S/C15H12N2O.C14H12N2.C10H11N3O.C10H12N2O.C9H9N3O.C8H6Cl2N2.C8H6ClFN2.C8H6F2N2.C8H7N3O2.C8H6N2O2S/c1-10-16-13-8-7-12(9-14(13)17-10)15(18)11-5-3-2-4-6-11;1-10-15-13-9-5-8-12(14(13)16-10)11-6-3-2-4-7-11;1-6-12-8-4-3-7(10(14)11-2)5-9(8)13-6;1-3-13-8-4-5-9-10(6-8)12-7(2)11-9;1-5-11-7-3-2-6(9(10)13)4-8(7)12-5;3*1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-9-7-3-2-6(11(12)13)4-8(7)10-5;11-7(12)4-2-1-3-5-6(4)10-8(13)9-5/h2-9H,1H3,(H,16,17);2-9H,1H3,(H,15,16);3-5H,1-2H3,(H,11,14)(H,12,13);4-6H,3H2,1-2H3,(H,11,12);2-4H,1H3,(H2,10,13)(H,11,12);3*2-3H,1H3,(H,11,12);2-4H,1H3,(H,9,10);1-3H,(H,11,12)(H2,9,10,13)
InChIKeyHBJZBKVNKXBHAZ-UHFFFAOYSA-N
XLogP22.81
TPSA468.63 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.35
LogP ≤ 522.81
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid?
The IUPAC name of 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid (CID 158428817) is 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid is CCOc1ccc2nc(C)[nH]c2c1.CNC(=O)c1ccc2nc(C)[nH]c2c1.Cc1nc2c(-c3ccccc3)cccc2[nH]1.Cc1nc2cc(Cl)c(Cl)cc2[nH]1.Cc1nc2cc(Cl)c(F)cc2[nH]1.Cc1nc2cc(F)c(F)cc2[nH]1.Cc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1.Cc1nc2ccc(C(N)=O)cc2[nH]1.Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.O=C(O)c1cccc2[nH]c(=S)[nH]c12.
What is the InChIKey of 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid?
The InChIKey is HBJZBKVNKXBHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C14H12N2.C10H11N3O.C10H12N2O.C9H9N3O.C8H6Cl2N2.C8H6ClFN2.C8H6F2N2.C8H7N3O2.C8H6N2O2S/c1-10-16-13-8-7-12(9-14(13)17-10)15(18)11-5-3-2-4-6-11;1-10-15-13-9-5-8-12(14(13)16-10)11-6-3-2-4-7-11;1-6-12-8-4-3-7(10(14)11-2)5-9(8)13-6;1-3-13-8-4-5-9-10(6-8)12-7(2)11-9;1-5-11-7-3-2-6(9(10)13)4-8(7)12-5;3*1-4-11-7-2-5(9)6(10)3-8(7)12-4;1-5-9-7-3-2-6(11(12)13)4-8(7)10-5;11-7(12)4-2-1-3-5-6(4)10-8(13)9-5/h2-9H,1H3,(H,16,17);2-9H,1H3,(H,15,16);3-5H,1-2H3,(H,11,14)(H,12,13);4-6H,3H2,1-2H3,(H,11,12);2-4H,1H3,(H2,10,13)(H,11,12);3*2-3H,1H3,(H,11,12);2-4H,1H3,(H,9,10);1-3H,(H,11,12)(H2,9,10,13).
What are the key properties of 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid?
5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid has a molecular weight of 1910.35 g/mol, XLogP of 22.81, 9 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-2-methyl-1H-benzimidazole;5,6-dichloro-2-methyl-1H-benzimidazole;5,6-difluoro-2-methyl-1H-benzimidazole;N,2-dimethyl-3H-benzimidazole-5-carboxamide;6-ethoxy-2-methyl-1H-benzimidazole;2-methyl-3H-benzimidazole-5-carboxamide;(2-methyl-3H-benzimidazol-5-yl)-phenylmethanone;2-methyl-6-nitro-1H-benzimidazole;2-methyl-4-phenyl-1H-benzimidazole;2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid is sourced from PubChem (CID 158428817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).