ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate

C12H14N4O4 — CID 86844759

IUPACethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate
SMILESCCOC(=O)NNC(=O)c1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C12H14N4O4/c1-3-20-12(19)15-14-10(17)7-4-5-9-8(6-7)13-11(18)16(9)2/h4-6H,3H2,1-2H3,(H,13,18)(H,14,17)(H,15,19)
InChIKeyFKNUKHDBXYRLEO-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.26
Rot. Bonds2

About ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate

ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate (PubChem CID 86844759) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate
PubChem CID86844759
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Nameethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate
SMILESCCOC(=O)NNC(=O)c1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C12H14N4O4/c1-3-20-12(19)15-14-10(17)7-4-5-9-8(6-7)13-11(18)16(9)2/h4-6H,3H2,1-2H3,(H,13,18)(H,14,17)(H,15,19)
InChIKeyFKNUKHDBXYRLEO-UHFFFAOYSA-N
XLogP0.26
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate?
The IUPAC name of ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate (CID 86844759) is ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate.
What is the SMILES notation for ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate?
The canonical SMILES for ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate is CCOC(=O)NNC(=O)c1ccc2c(c1)[nH]c(=O)n2C.
What is the InChIKey of ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate?
The InChIKey is FKNUKHDBXYRLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-20-12(19)15-14-10(17)7-4-5-9-8(6-7)13-11(18)16(9)2/h4-6H,3H2,1-2H3,(H,13,18)(H,14,17)(H,15,19).
What are the key properties of ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate?
ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate has a molecular weight of 278.27 g/mol, XLogP of 0.26, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1-methyl-2-oxo-3H-benzimidazole-5-carbonyl)amino]carbamate is sourced from PubChem (CID 86844759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).