(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one

C15H13ClN2O3 — CID 71614375

IUPAC(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
SMILESO=C(C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C15H13ClN2O3/c16-13-6-4-11(5-7-13)12(10-18(20)21)9-15(19)14-3-1-2-8-17-14/h1-8,12H,9-10H2/t12-/m1/s1
InChIKeyGLZNILJZMOSXTF-GFCCVEGCSA-N
MW304.73 g/mol
LogP3.37
Rot. Bonds6

About (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one

(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one (PubChem CID 71614375) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
PubChem CID71614375
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one
SMILESO=C(C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C15H13ClN2O3/c16-13-6-4-11(5-7-13)12(10-18(20)21)9-15(19)14-3-1-2-8-17-14/h1-8,12H,9-10H2/t12-/m1/s1
InChIKeyGLZNILJZMOSXTF-GFCCVEGCSA-N
XLogP3.37
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-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

(3S)-4-nitro-1-pyridin-2-yl-3-thiophen-2-ylbutan-1-one
CID 132851496
(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one
CID 102582286
3-(4-chlorophenyl)-4-nitro-1-thiophen-2-ylbutan-1-one
CID 86081222
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
(3R)-3-(4-chlorophenyl)-N,N-dimethyl-4-nitrobutanethioamide
CID 134854320
1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
CID 146163753
2-[2-(4-chlorophenyl)-3-nitropropyl]quinoline
CID 102447455
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 56785827

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one (CID 71614375) is (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one is O=C(C[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one?
The InChIKey is GLZNILJZMOSXTF-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-13-6-4-11(5-7-13)12(10-18(20)21)9-15(19)14-3-1-2-8-17-14/h1-8,12H,9-10H2/t12-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one?
(3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one has a molecular weight of 304.73 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-nitro-1-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 71614375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).