(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one

C16H14BrNO3 — CID 146163753

IUPAC(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
SMILESO=C(C[C@H](C[N+](=O)[O-])c1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3/c17-15-9-5-4-8-14(15)16(19)10-13(11-18(20)21)12-6-2-1-3-7-12/h1-9,13H,10-11H2/t13-/m1/s1
InChIKeyROANMQWUGLBFCC-CYBMUJFWSA-N
MW348.20 g/mol
LogP4.08
Rot. Bonds6

About (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one

(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one (PubChem CID 146163753) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
PubChem CID146163753
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one
SMILESO=C(C[C@H](C[N+](=O)[O-])c1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3/c17-15-9-5-4-8-14(15)16(19)10-13(11-18(20)21)12-6-2-1-3-7-12/h1-9,13H,10-11H2/t13-/m1/s1
InChIKeyROANMQWUGLBFCC-CYBMUJFWSA-N
XLogP4.08
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-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

1-(2-methylphenyl)-4-nitro-3-phenylbutan-1-one
CID 72747344
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(5R)-6-nitro-5-phenylhexan-3-one
CID 16720921
(5R)-6-nitro-1,5-diphenylhexane-1,3-dione
CID 132837335
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
(3R)-4-nitro-3-phenyl-1-pyrazin-2-ylbutan-1-one
CID 102582286
(5R)-6-nitro-1,5-diphenylhexan-3-one
CID 132837349
4-nitro-3-phenylbutanal
CID 75046041
1-(4-bromophenyl)-3-(4-tert-butylphenyl)-4-nitrobutan-1-one
CID 164906580
(2-nitro-1-phenylethyl)benzene
CID 11521460
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-bromophenyl)-3-(4-chlorophenyl)-6-methylhept-5-en-1-one
CID 134948222

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one (CID 146163753) is (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one is O=C(C[C@H](C[N+](=O)[O-])c1ccccc1)c1ccccc1Br.
What is the InChIKey of (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one?
The InChIKey is ROANMQWUGLBFCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-15-9-5-4-8-14(15)16(19)10-13(11-18(20)21)12-6-2-1-3-7-12/h1-9,13H,10-11H2/t13-/m1/s1.
What are the key properties of (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one?
(3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one has a molecular weight of 348.20 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-bromophenyl)-4-nitro-3-phenylbutan-1-one is sourced from PubChem (CID 146163753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).