[(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate

C16H12ClN5O2 — CID 175194105

IUPAC[(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate
SMILESCn1cnc2cc(C(=O)ONc3nc4ccc(Cl)cc4[nH]3)ccc21
InChIInChI=1S/C16H12ClN5O2/c1-22-8-18-13-6-9(2-5-14(13)22)15(23)24-21-16-19-11-4-3-10(17)7-12(11)20-16/h2-8H,1H3,(H2,19,20,21)
InChIKeyBOPMMCSWCRZIAS-UHFFFAOYSA-N
MW341.76 g/mol
LogP3.29
Rot. Bonds3

About [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate

[(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate (PubChem CID 175194105) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name[(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate
PubChem CID175194105
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC Name[(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate
SMILESCn1cnc2cc(C(=O)ONc3nc4ccc(Cl)cc4[nH]3)ccc21
InChIInChI=1S/C16H12ClN5O2/c1-22-8-18-13-6-9(2-5-14(13)22)15(23)24-21-16-19-11-4-3-10(17)7-12(11)20-16/h2-8H,1H3,(H2,19,20,21)
InChIKeyBOPMMCSWCRZIAS-UHFFFAOYSA-N
XLogP3.29
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichlorophenyl)-1-methylbenzimidazole-5-carboxamide
CID 100775867
1-(1-methylbenzimidazol-5-yl)ethanone
CID 39103959
N-[2-(4-chlorophenyl)ethyl]-1-methylbenzimidazole-5-carboxamide
CID 110692599
(1-methylbenzimidazol-5-yl)-piperidin-4-ylmethanone
CID 82341526
(2-oxo-2-pyrrolidin-1-ylethyl) 1-methylbenzimidazole-5-carboxylate
CID 75388003
N-(6-chloro-1H-benzimidazol-2-yl)-2-methyltriazole-4-sulfonamide
CID 167744275
2-(1-methylbenzimidazol-5-yl)-2-oxoacetaldehyde
CID 83530521
carbon dioxide;N-(6-chloro-1H-benzimidazol-2-yl)-1-methylbenzimidazol-2-amine
CID 176544013
2-hydroxy-2-methyl-1-(1-methylbenzimidazol-5-yl)propan-1-one
CID 116920419
N-methoxy-N,1-dimethylbenzimidazole-5-carboxamide
CID 86665700
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
CID 158454175

Frequently Asked Questions

What is the IUPAC name of [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate?
The IUPAC name of [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate (CID 175194105) is [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate is Cn1cnc2cc(C(=O)ONc3nc4ccc(Cl)cc4[nH]3)ccc21.
What is the InChIKey of [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate?
The InChIKey is BOPMMCSWCRZIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2/c1-22-8-18-13-6-9(2-5-14(13)22)15(23)24-21-16-19-11-4-3-10(17)7-12(11)20-16/h2-8H,1H3,(H2,19,20,21).
What are the key properties of [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate?
[(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate has a molecular weight of 341.76 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-1H-benzimidazol-2-yl)amino] 1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 175194105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).