methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate

C15H10BrCl2N3O2 — CID 68817775

IUPACmethyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(Cl)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H10BrCl2N3O2/c1-23-15(22)8-5-11-14(20-6-19-11)12(18)13(8)21-10-3-2-7(16)4-9(10)17/h2-6,21H,1H3,(H,19,20)
InChIKeyNDNZYPBIWWRLPC-UHFFFAOYSA-N
MW415.07 g/mol
LogP5.16
Rot. Bonds3

About methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate

methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate (PubChem CID 68817775) has the molecular formula C15H10BrCl2N3O2 and a molecular weight of 415.07 g/mol. Its IUPAC name is methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
PubChem CID68817775
Molecular FormulaC15H10BrCl2N3O2
Molecular Weight415.07 g/mol
Exact Mass412.93
IUPAC Namemethyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]cnc2c(Cl)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C15H10BrCl2N3O2/c1-23-15(22)8-5-11-14(20-6-19-11)12(18)13(8)21-10-3-2-7(16)4-9(10)17/h2-6,21H,1H3,(H,19,20)
InChIKeyNDNZYPBIWWRLPC-UHFFFAOYSA-N
XLogP5.16
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.07
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3-methylbenzimidazole-5-carboxylate
CID 68817358
methyl 3-bromo-7-(4-bromo-2-chloroanilino)-8-chloroimidazo[1,2-a]pyridine-6-carboxylate
CID 58886649
methyl 6-(4-bromo-2-chloroanilino)-3-(2-chloroethyl)-7-fluorobenzimidazole-5-carboxylate
CID 69087613
2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]ethanol
CID 141078277
2-[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-2-methylsulfonylethanol
CID 68817961
methyl 4-(4-bromo-2-chloroanilino)-5-fluoro-6-oxo-1H-pyridazine-3-carboxylate
CID 69100438
6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
CID 21114208
2,4-bis[6-(4-bromo-2-chloroanilino)-7-fluoro-3H-benzimidazol-5-yl]-1,5-bis(phenylmethoxy)pentan-3-one
CID 174467688
methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
CID 142807797
methyl 5-amino-2-(5-bromo-2-methylanilino)-3-chlorobenzoate
CID 107194293
6-(4-bromo-2-methylanilino)-N-cyclopropyl-7-fluoro-N-methoxy-3H-benzimidazole-5-carboxamide
CID 174480602
methyl 6-(4-bromo-2-chloro-6-deuterioanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
CID 168800764

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate (CID 68817775) is methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate is COC(=O)c1cc2[nH]cnc2c(Cl)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate?
The InChIKey is NDNZYPBIWWRLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2N3O2/c1-23-15(22)8-5-11-14(20-6-19-11)12(18)13(8)21-10-3-2-7(16)4-9(10)17/h2-6,21H,1H3,(H,19,20).
What are the key properties of methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate?
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate has a molecular weight of 415.07 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 68817775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).