1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one

C13H13N3O — CID 54137227

IUPAC1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)n1c(N)nc2ccccc21
InChIInChI=1S/C13H13N3O/c1-2-3-4-9-12(17)16-11-8-6-5-7-10(11)15-13(16)14/h2-9H,1H3,(H2,14,15)
InChIKeyNYOSHMOGVPLUAT-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.39
Rot. Bonds2

About 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one

1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one (PubChem CID 54137227) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one
PubChem CID54137227
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one
SMILESCC=CC=CC(=O)n1c(N)nc2ccccc21
InChIInChI=1S/C13H13N3O/c1-2-3-4-9-12(17)16-11-8-6-5-7-10(11)15-13(16)14/h2-9H,1H3,(H2,14,15)
InChIKeyNYOSHMOGVPLUAT-UHFFFAOYSA-N
XLogP2.39
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminobenzimidazole-1-carboxylic acid
CID 20537592
1-(2-aminobenzimidazol-1-yl)-2,2-dimethylpropan-1-one
CID 87845510
2-amino-N-ethylbenzimidazole-1-carboxamide
CID 12526522
(2-aminobenzimidazol-1-yl)-(1-benzofuran-2-yl)methanone
CID 112528084
(2E,4E)-N-(1-propylbenzimidazol-2-yl)hexa-2,4-dienamide
CID 38011370
4-(2-aminobenzimidazol-1-yl)-4-oxobutanoic acid
CID 96582906
(2-aminobenzimidazol-1-yl)-(4-chlorophenyl)methanone
CID 1088433
(2-aminobenzimidazol-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
CID 112528001
2-amino-N-(1H-benzimidazol-2-yl)benzimidazole-1-carboxamide
CID 159257765
3-(2-aminobenzimidazol-1-yl)butan-2-one
CID 82358956
1-(2-aminobenzimidazol-1-yl)-2-(4-aminotriazol-2-yl)ethanone
CID 112528013
1-(pyrrolidine-1-carboximidoyl)benzimidazol-2-amine
CID 12999121

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one (CID 54137227) is 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one is CC=CC=CC(=O)n1c(N)nc2ccccc21.
What is the InChIKey of 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one?
The InChIKey is NYOSHMOGVPLUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-3-4-9-12(17)16-11-8-6-5-7-10(11)15-13(16)14/h2-9H,1H3,(H2,14,15).
What are the key properties of 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one?
1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one has a molecular weight of 227.27 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobenzimidazol-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 54137227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).