phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate

C14H13N4O2P — CID 163541458

IUPACphosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate
SMILESNc1ccc(-c2nc3ccc(C(=O)OP)cc3[nH]2)cc1N
InChIInChI=1S/C14H13N4O2P/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(19)20-21)6-12(11)18-13/h1-6H,15-16,21H2,(H,17,18)
InChIKeyFBKUHBUFDQEALV-UHFFFAOYSA-N
MW300.26 g/mol
LogP2.34
Rot. Bonds2

About phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate

phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 163541458) has the molecular formula C14H13N4O2P and a molecular weight of 300.26 g/mol. Its IUPAC name is phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namephosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate
PubChem CID163541458
Molecular FormulaC14H13N4O2P
Molecular Weight300.26 g/mol
Exact Mass300.08
IUPAC Namephosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate
SMILESNc1ccc(-c2nc3ccc(C(=O)OP)cc3[nH]2)cc1N
InChIInChI=1S/C14H13N4O2P/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(19)20-21)6-12(11)18-13/h1-6H,15-16,21H2,(H,17,18)
InChIKeyFBKUHBUFDQEALV-UHFFFAOYSA-N
XLogP2.34
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-aminophenyl)-3H-benzimidazole-5-carboxylate
CID 4915421
4-[6-(1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]benzene-1,2-diamine
CID 59071986
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
2-(4-aminophenyl)-3H-benzimidazol-5-amine;benzene-1,4-dicarboxamide
CID 174846726
methyl 2-(3,4-dihydroxyphenyl)-3H-benzimidazole-5-carboxylate
CID 136663209
1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408680
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
1-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408811
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
ethyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673681
4-(3,4-diaminophenyl)benzene-1,2-diamine;4-fluoro-3-(trifluoromethyl)benzoic acid;2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 158302300

Frequently Asked Questions

What is the IUPAC name of phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate (CID 163541458) is phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate is Nc1ccc(-c2nc3ccc(C(=O)OP)cc3[nH]2)cc1N.
What is the InChIKey of phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is FBKUHBUFDQEALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N4O2P/c15-9-3-1-7(5-10(9)16)13-17-11-4-2-8(14(19)20-21)6-12(11)18-13/h1-6H,15-16,21H2,(H,17,18).
What are the key properties of phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate?
phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 300.26 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanyl 2-(3,4-diaminophenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 163541458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).