ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate

C11H13N3O3 — CID 110867315

IUPACethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)[nH]c2cc(C)c(N)cc21
InChIInChI=1S/C11H13N3O3/c1-3-17-11(16)14-9-5-7(12)6(2)4-8(9)13-10(14)15/h4-5H,3,12H2,1-2H3,(H,13,15)
InChIKeyWZOJIHLLYCKDQP-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.22
Rot. Bonds1

About ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate

ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate (PubChem CID 110867315) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
PubChem CID110867315
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Nameethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(=O)[nH]c2cc(C)c(N)cc21
InChIInChI=1S/C11H13N3O3/c1-3-17-11(16)14-9-5-7(12)6(2)4-8(9)13-10(14)15/h4-5H,3,12H2,1-2H3,(H,13,15)
InChIKeyWZOJIHLLYCKDQP-UHFFFAOYSA-N
XLogP1.22
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.22
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-benzoyl-6-methyl-1H-benzimidazol-2-one
CID 110867224
5-amino-6-methyl-3-[2-(4-methylphenoxy)acetyl]-1H-benzimidazol-2-one
CID 110866721
3-(adamantane-1-carbonyl)-5-amino-6-methyl-1H-benzimidazol-2-one
CID 110867336
5-amino-6-methyl-3-(2,3,4-trifluorobenzoyl)-1H-benzimidazol-2-one
CID 110867304
6-amino-N-cyclohexyl-5-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874386
6-amino-3-(3,5-dimethoxybenzoyl)-5-methyl-1H-benzimidazol-2-one
CID 110866696
6-amino-3-(2,4-dichlorobenzoyl)-5-methyl-1H-benzimidazol-2-one
CID 110867323
5-amino-N-(4-chlorophenyl)-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874390
5-amino-N-cyclohexyl-6-methyl-2-oxo-3H-benzimidazole-1-carboxamide
CID 110874385
benzyl 6-amino-2-oxo-3H-benzimidazole-1-carboxylate
CID 110724011
3-ethyl-5,6-dimethyl-1H-benzimidazol-2-one
CID 45077919
ethyl 2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2-oxoacetate
CID 117372968

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate?
The IUPAC name of ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate (CID 110867315) is ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate?
The canonical SMILES for ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate is CCOC(=O)n1c(=O)[nH]c2cc(C)c(N)cc21.
What is the InChIKey of ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate?
The InChIKey is WZOJIHLLYCKDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-3-17-11(16)14-9-5-7(12)6(2)4-8(9)13-10(14)15/h4-5H,3,12H2,1-2H3,(H,13,15).
What are the key properties of ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate?
ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-methyl-2-oxo-3H-benzimidazole-1-carboxylate is sourced from PubChem (CID 110867315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).