N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide

C12H11N3O4 — CID 23046648

IUPACN-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide
SMILESCOc1cc2c(cc1NC(=O)CC(C)=O)=NC(=O)N=2
InChIInChI=1S/C12H11N3O4/c1-6(16)3-11(17)13-9-4-7-8(5-10(9)19-2)15-12(18)14-7/h4-5H,3H2,1-2H3,(H,13,17)
InChIKeyBQVKEMYJDNVKLT-UHFFFAOYSA-N
MW261.24 g/mol
LogP-0.01
Rot. Bonds4

About N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide

N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide (PubChem CID 23046648) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide
PubChem CID23046648
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC NameN-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide
SMILESCOc1cc2c(cc1NC(=O)CC(C)=O)=NC(=O)N=2
InChIInChI=1S/C12H11N3O4/c1-6(16)3-11(17)13-9-4-7-8(5-10(9)19-2)15-12(18)14-7/h4-5H,3H2,1-2H3,(H,13,17)
InChIKeyBQVKEMYJDNVKLT-UHFFFAOYSA-N
XLogP-0.01
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-methoxy-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
CID 23513212
N-[6-methoxy-2-(4-methoxyphenyl)benzotriazol-5-yl]-3-oxobutanamide
CID 154251483
N-[2,5-dimethoxy-4-(propanoylamino)phenyl]propanamide
CID 146415874
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
N-(2,3-dimethoxyphenyl)-3-oxobutanamide
CID 53434807
5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
CID 18365872
N-(2-methoxy-4,5-dimethylphenyl)propanamide
CID 110776816
N-[4-methoxy-3-[2-methoxy-5-(3-oxobutanoylamino)phenyl]phenyl]-3-oxobutanamide
CID 101275812
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
3-oxo-N-(7-oxocyclohepta-1,3,5-trien-1-yl)butanamide
CID 121217123
N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
CID 117058957
2-amino-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 24690060

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide?
The IUPAC name of N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide (CID 23046648) is N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide.
What is the SMILES notation for N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide?
The canonical SMILES for N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide is COc1cc2c(cc1NC(=O)CC(C)=O)=NC(=O)N=2.
What is the InChIKey of N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide?
The InChIKey is BQVKEMYJDNVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-6(16)3-11(17)13-9-4-7-8(5-10(9)19-2)15-12(18)14-7/h4-5H,3H2,1-2H3,(H,13,17).
What are the key properties of N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide?
N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide has a molecular weight of 261.24 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-2-oxobenzimidazol-5-yl)-3-oxobutanamide is sourced from PubChem (CID 23046648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).