(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one

C12H12ClNO — CID 6065980

IUPAC(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one
SMILESNc1ccc(/C=C/C=C/C(=O)CCl)cc1
InChIInChI=1S/C12H12ClNO/c13-9-12(15)4-2-1-3-10-5-7-11(14)8-6-10/h1-8H,9,14H2/b3-1+,4-2+
InChIKeyBBYBRKPYPPSHCV-ZPUQHVIOSA-N
MW221.69 g/mol
LogP2.65
Rot. Bonds4

About (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one

(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one (PubChem CID 6065980) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one
PubChem CID6065980
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one
SMILESNc1ccc(/C=C/C=C/C(=O)CCl)cc1
InChIInChI=1S/C12H12ClNO/c13-9-12(15)4-2-1-3-10-5-7-11(14)8-6-10/h1-8H,9,14H2/b3-1+,4-2+
InChIKeyBBYBRKPYPPSHCV-ZPUQHVIOSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-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

4-[(1E,3E)-4-[4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 18428969
ethyl 5-(4-aminophenyl)penta-2,4-dienoate;hydrochloride
CID 140968194
4-[4-(4-aminophenyl)buta-1,3-dienyl]benzoic acid
CID 142780998
1-chloro-4-(4-methylphenyl)but-3-en-2-one
CID 77040033
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
4-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]aniline
CID 89165666
4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol
CID 89165670
(E)-3-(4-aminophenyl)-N-(2,2-dimethylbutyl)prop-2-enamide
CID 103461593
(E)-3-(4-aminophenyl)prop-2-enehydrazide
CID 79006134
6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one
CID 174174246
(7Z,9E)-10-(4-bromophenyl)-N-hydroxy-6-oxodeca-7,9-dienamide
CID 58248651
4-buta-1,3-dienylaniline
CID 59878075

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one (CID 6065980) is (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one is Nc1ccc(/C=C/C=C/C(=O)CCl)cc1.
What is the InChIKey of (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one?
The InChIKey is BBYBRKPYPPSHCV-ZPUQHVIOSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-9-12(15)4-2-1-3-10-5-7-11(14)8-6-10/h1-8H,9,14H2/b3-1+,4-2+.
What are the key properties of (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one?
(3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one has a molecular weight of 221.69 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-(4-aminophenyl)-1-chlorohexa-3,5-dien-2-one is sourced from PubChem (CID 6065980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).