phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate

C15H13N3O3 — CID 110721759

IUPACphenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCn1c(=O)n(C(=O)Oc2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C15H13N3O3/c1-17-12-8-7-10(16)9-13(12)18(14(17)19)15(20)21-11-5-3-2-4-6-11/h2-9H,16H2,1H3
InChIKeyZEUMTWFCHOKCOH-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.97
Rot. Bonds1

About phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate

phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate (PubChem CID 110721759) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate.

Molecular Properties

Compound Namephenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate
PubChem CID110721759
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Namephenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate
SMILESCn1c(=O)n(C(=O)Oc2ccccc2)c2cc(N)ccc21
InChIInChI=1S/C15H13N3O3/c1-17-12-8-7-10(16)9-13(12)18(14(17)19)15(20)21-11-5-3-2-4-6-11/h2-9H,16H2,1H3
InChIKeyZEUMTWFCHOKCOH-UHFFFAOYSA-N
XLogP1.97
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-methyl-3-(2-phenylacetyl)benzimidazol-2-one
CID 110721713
5-amino-3-(2,2-dimethylpropanoyl)-1-methylbenzimidazol-2-one
CID 110721661
5-amino-1,3-dimethylbenzimidazol-2-one;azane
CID 67182672
5-amino-3-(3-fluorobenzoyl)-1-methylbenzimidazol-2-one
CID 110721681
5-amino-3-[2-(3,4-dimethoxyphenyl)acetyl]-1-methylbenzimidazol-2-one
CID 110743499
ethyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 1484098
5-amino-3-(3H-benzimidazole-5-carbonyl)-1-methylbenzimidazol-2-one
CID 110743513
tert-butyl 3-methyl-2-oxobenzimidazole-1-carboxylate
CID 154029435
5-amino-3-ethyl-1-methylbenzimidazol-2-one
CID 162519843
phenyl 6-bromo-2-oxo-1,3-benzoxazole-3-carboxylate
CID 917552
5-amino-1,3-dimethylbenzimidazol-2-one;(1,3-dimethyl-2-oxobenzimidazol-5-yl)-methoxy-oxoazanium
CID 161184176
phenyl 1-methylindole-2-carboxylate
CID 47299897

Frequently Asked Questions

What is the IUPAC name of phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate?
The IUPAC name of phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate (CID 110721759) is phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate.
What is the SMILES notation for phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate?
The canonical SMILES for phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate is Cn1c(=O)n(C(=O)Oc2ccccc2)c2cc(N)ccc21.
What is the InChIKey of phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate?
The InChIKey is ZEUMTWFCHOKCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-17-12-8-7-10(16)9-13(12)18(14(17)19)15(20)21-11-5-3-2-4-6-11/h2-9H,16H2,1H3.
What are the key properties of phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate?
phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-amino-3-methyl-2-oxobenzimidazole-1-carboxylate is sourced from PubChem (CID 110721759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).