1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one

C12H11N3O — CID 116825527

IUPAC1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one
SMILESCN(C)C#CC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H11N3O/c1-15(2)6-5-12(16)9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,1-2H3,(H,13,14)
InChIKeyBCEBOKYCGNNYNK-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.27
Rot. Bonds1

About 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one

1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one (PubChem CID 116825527) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one
PubChem CID116825527
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one
SMILESCN(C)C#CC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C12H11N3O/c1-15(2)6-5-12(16)9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,1-2H3,(H,13,14)
InChIKeyBCEBOKYCGNNYNK-UHFFFAOYSA-N
XLogP1.27
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(3H-benzimidazol-5-yl)methanone
CID 71332789
N-methyl-N-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 43420531
1-(3H-benzimidazol-5-yl)-2-(dipropylamino)ethanone
CID 82052598
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
CID 90354958
1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
CID 82052582
1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
CID 116830801
3-(3H-benzimidazol-5-yl)-N,N-dimethylbenzamide
CID 175533007
4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
CID 116862119
N-[4-[4-(dimethylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67113871
N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-3H-benzimidazole-5-carboxamide
CID 93185873
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
N-[3-(2-ethylphenyl)-2-oxopropyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 160963880

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one (CID 116825527) is 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one is CN(C)C#CC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one?
The InChIKey is BCEBOKYCGNNYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c1-15(2)6-5-12(16)9-3-4-10-11(7-9)14-8-13-10/h3-4,7-8H,1-2H3,(H,13,14).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one?
1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one has a molecular weight of 213.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-(dimethylamino)prop-2-yn-1-one is sourced from PubChem (CID 116825527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).