1,3-dihydrobenzimidazol-2-one;3-oxobutanamide

C11H13N3O3 — CID 159803991

IUPAC1,3-dihydrobenzimidazol-2-one;3-oxobutanamide
SMILESCC(=O)CC(N)=O.O=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C7H6N2O.C4H7NO2/c10-7-8-5-3-1-2-4-6(5)9-7;1-3(6)2-4(5)7/h1-4H,(H2,8,9,10);2H2,1H3,(H2,5,7)
InChIKeyNKDRHENZFNJTAR-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.31
Rot. Bonds2

About 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide

1,3-dihydrobenzimidazol-2-one;3-oxobutanamide (PubChem CID 159803991) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide.

Molecular Properties

Compound Name1,3-dihydrobenzimidazol-2-one;3-oxobutanamide
PubChem CID159803991
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name1,3-dihydrobenzimidazol-2-one;3-oxobutanamide
SMILESCC(=O)CC(N)=O.O=c1[nH]c2ccccc2[nH]1
InChIInChI=1S/C7H6N2O.C4H7NO2/c10-7-8-5-3-1-2-4-6(5)9-7;1-3(6)2-4(5)7/h1-4H,(H2,8,9,10);2H2,1H3,(H2,5,7)
InChIKeyNKDRHENZFNJTAR-UHFFFAOYSA-N
XLogP0.31
TPSA108.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide?
The IUPAC name of 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide (CID 159803991) is 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide.
What is the SMILES notation for 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide?
The canonical SMILES for 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide is CC(=O)CC(N)=O.O=c1[nH]c2ccccc2[nH]1.
What is the InChIKey of 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide?
The InChIKey is NKDRHENZFNJTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O.C4H7NO2/c10-7-8-5-3-1-2-4-6(5)9-7;1-3(6)2-4(5)7/h1-4H,(H2,8,9,10);2H2,1H3,(H2,5,7).
What are the key properties of 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide?
1,3-dihydrobenzimidazol-2-one;3-oxobutanamide has a molecular weight of 235.24 g/mol, XLogP of 0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydrobenzimidazol-2-one;3-oxobutanamide is sourced from PubChem (CID 159803991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).