methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate

C15H13N3O2 — CID 4915421

IUPACmethyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C15H13N3O2/c1-20-15(19)10-4-7-12-13(8-10)18-14(17-12)9-2-5-11(16)6-3-9/h2-8H,16H2,1H3,(H,17,18)
InChIKeyDNHHMXVALPQQRQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.60
Rot. Bonds2

About methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate

methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 4915421) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID4915421
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C15H13N3O2/c1-20-15(19)10-4-7-12-13(8-10)18-14(17-12)9-2-5-11(16)6-3-9/h2-8H,16H2,1H3,(H,17,18)
InChIKeyDNHHMXVALPQQRQ-UHFFFAOYSA-N
XLogP2.60
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408811
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
methyl 4-[6-(1-aminoethylideneamino)-1H-benzimidazol-2-yl]benzoate;hydrochloride
CID 23085771
phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate
CID 163541458
methyl 4-[[4-[6-[(4-methoxycarbonylbenzoyl)amino]-1H-benzimidazol-2-yl]phenyl]carbamoyl]benzoate
CID 1144077
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate (CID 4915421) is methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(-c3ccc(N)cc3)[nH]c2c1.
What is the InChIKey of methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is DNHHMXVALPQQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-15(19)10-4-7-12-13(8-10)18-14(17-12)9-2-5-11(16)6-3-9/h2-8H,16H2,1H3,(H,17,18).
What are the key properties of methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate?
methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 267.29 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 4915421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).