benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate

C15H13N3O3 — CID 110724011

IUPACbenzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate
SMILESNc1ccc2[nH]c(=O)n(C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C15H13N3O3/c16-11-6-7-12-13(8-11)18(14(19)17-12)15(20)21-9-10-4-2-1-3-5-10/h1-8H,9,16H2,(H,17,19)
InChIKeySNPIVGRVZWGWHB-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.10
Rot. Bonds2

About benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate

benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate (PubChem CID 110724011) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate
PubChem CID110724011
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Namebenzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate
SMILESNc1ccc2[nH]c(=O)n(C(=O)OCc3ccccc3)c2c1
InChIInChI=1S/C15H13N3O3/c16-11-6-7-12-13(8-11)18(14(19)17-12)15(20)21-9-10-4-2-1-3-5-10/h1-8H,9,16H2,(H,17,19)
InChIKeySNPIVGRVZWGWHB-UHFFFAOYSA-N
XLogP2.10
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[2-(3-methoxyphenyl)acetyl]-1H-benzimidazol-2-one
CID 110724068
5-amino-3-(cyclopentanecarbonyl)-1H-benzimidazol-2-one
CID 110723904
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112
benzyl 2-oxo-1,3-benzoxazole-3-carboxylate
CID 56688108
ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
CID 110867315
benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
5-amino-3-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-benzimidazol-2-one
CID 110491664
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
6-amino-3-[2-(2-chlorophenyl)acetyl]-1H-benzimidazol-2-one
CID 110724060
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
2-piperidin-1-ylethyl 2-oxo-3H-benzimidazole-1-carboxylate;hydrochloride
CID 70085815
2-oxo-3H-benzimidazole-1-carbonyl chloride
CID 10584064

Frequently Asked Questions

What is the IUPAC name of benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate?
The IUPAC name of benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate (CID 110724011) is benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate.
What is the SMILES notation for benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate?
The canonical SMILES for benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate is Nc1ccc2[nH]c(=O)n(C(=O)OCc3ccccc3)c2c1.
What is the InChIKey of benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate?
The InChIKey is SNPIVGRVZWGWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c16-11-6-7-12-13(8-11)18(14(19)17-12)15(20)21-9-10-4-2-1-3-5-10/h1-8H,9,16H2,(H,17,19).
What are the key properties of benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate?
benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate is sourced from PubChem (CID 110724011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).