1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one

C13H14N2O2 — CID 74041276

IUPAC1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one
SMILESCC(=O)C=Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C13H14N2O2/c1-9(16)4-5-10-6-7-11-12(8-10)15(3)13(17)14(11)2/h4-8H,1-3H3
InChIKeyBBVXFPBSOIWZHM-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.48
Rot. Bonds2

About 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one

1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one (PubChem CID 74041276) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one
PubChem CID74041276
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one
SMILESCC(=O)C=Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C13H14N2O2/c1-9(16)4-5-10-6-7-11-12(8-10)15(3)13(17)14(11)2/h4-8H,1-3H3
InChIKeyBBVXFPBSOIWZHM-UHFFFAOYSA-N
XLogP1.48
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one
CID 21235336
5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3458381
5-chloro-1,3-dimethylbenzimidazol-2-one;ethane
CID 144584589
2-[(4E)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491963
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-3-methylbenzamide
CID 755593
1,3-dimethyl-5-(1,2,4-triazol-4-yliminomethyl)benzimidazol-2-one
CID 3244944
ethyl 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)prop-2-enoate
CID 958230
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid
CID 45157012
(Z)-4-phenanthren-3-ylbut-3-en-2-one
CID 177398403
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
5-amino-1,3-dimethylbenzimidazol-2-one;azane
CID 67182672

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one (CID 74041276) is 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one is CC(=O)C=Cc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one?
The InChIKey is BBVXFPBSOIWZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9(16)4-5-10-6-7-11-12(8-10)15(3)13(17)14(11)2/h4-8H,1-3H3.
What are the key properties of 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one?
1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one has a molecular weight of 230.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3-oxobut-1-enyl)benzimidazol-2-one is sourced from PubChem (CID 74041276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).