3-amino-1-(4-chlorophenyl)hex-5-yn-2-one

C12H12ClNO — CID 116606472

IUPAC3-amino-1-(4-chlorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO/c1-2-3-11(14)12(15)8-9-4-6-10(13)7-5-9/h1,4-7,11H,3,8,14H2
InChIKeyIIHAPODDWJGBFI-UHFFFAOYSA-N
MW221.69 g/mol
LogP1.80
Rot. Bonds4

About 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one

3-amino-1-(4-chlorophenyl)hex-5-yn-2-one (PubChem CID 116606472) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chlorophenyl)hex-5-yn-2-one
PubChem CID116606472
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name3-amino-1-(4-chlorophenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO/c1-2-3-11(14)12(15)8-9-4-6-10(13)7-5-9/h1,4-7,11H,3,8,14H2
InChIKeyIIHAPODDWJGBFI-UHFFFAOYSA-N
XLogP1.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-1-(4-chlorophenyl)hex-5-yn-2-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

3-amino-1-(3,4-difluorophenyl)hex-5-yn-2-one
CID 116606719
3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one
CID 116553421
3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one
CID 116606481
3-amino-1-(3-fluorophenyl)hex-5-yn-2-one
CID 116606473
5-amino-1-(4-chlorophenyl)-3-methylpentan-2-one
CID 116594757
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890
2-(4-chlorophenyl)acetate
CID 5460378
(4-bromophenyl)methyl 2-aminopent-4-ynoate
CID 82823834
2-(4-chlorophenyl)acetyl iodide
CID 89264950
2-(4-chlorophenyl)-1-cyclobutylethanone
CID 61077692
3-amino-1-(3-chloro-4-fluorophenyl)-4-phenylbutan-2-one
CID 103042497
3-amino-1-(3,4-dichlorophenyl)pentan-2-one
CID 116583907

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one?
The IUPAC name of 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one (CID 116606472) is 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one.
What is the SMILES notation for 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one?
The canonical SMILES for 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one is C#CCC(N)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one?
The InChIKey is IIHAPODDWJGBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-2-3-11(14)12(15)8-9-4-6-10(13)7-5-9/h1,4-7,11H,3,8,14H2.
What are the key properties of 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one?
3-amino-1-(4-chlorophenyl)hex-5-yn-2-one has a molecular weight of 221.69 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chlorophenyl)hex-5-yn-2-one is sourced from PubChem (CID 116606472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).