(3S)-4-nitro-1,3-diphenylbutan-2-one

C16H15NO3 — CID 163572422

IUPAC(3S)-4-nitro-1,3-diphenylbutan-2-one
SMILESO=C(Cc1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15NO3/c18-16(11-13-7-3-1-4-8-13)15(12-17(19)20)14-9-5-2-6-10-14/h1-10,15H,11-12H2/t15-/m1/s1
InChIKeyGANXKLMEDQLIOA-OAHLLOKOSA-N
MW269.30 g/mol
LogP2.86
Rot. Bonds6

About (3S)-4-nitro-1,3-diphenylbutan-2-one

(3S)-4-nitro-1,3-diphenylbutan-2-one (PubChem CID 163572422) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3S)-4-nitro-1,3-diphenylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-nitro-1,3-diphenylbutan-2-one
PubChem CID163572422
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(3S)-4-nitro-1,3-diphenylbutan-2-one
SMILESO=C(Cc1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15NO3/c18-16(11-13-7-3-1-4-8-13)15(12-17(19)20)14-9-5-2-6-10-14/h1-10,15H,11-12H2/t15-/m1/s1
InChIKeyGANXKLMEDQLIOA-OAHLLOKOSA-N
XLogP2.86
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.86
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'}

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Related Compounds

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CID 6932716
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CID 124578428
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
(2-nitro-1-phenylethyl)benzene
CID 11521460
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
nitro 2-oxo-3-phenylpropanoate
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(5R)-6-nitro-1,5-diphenylhexan-3-one
CID 132837349
2-nitro-3-oxo-4-phenylbutanenitrile
CID 170923353
4-amino-3-phenyl-1-pyridin-4-ylbutan-2-one
CID 116567147
5-(4-fluorophenyl)-4-oxo-3-phenylpentanoic acid
CID 19982758
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512

Frequently Asked Questions

What is the IUPAC name of (3S)-4-nitro-1,3-diphenylbutan-2-one?
The IUPAC name of (3S)-4-nitro-1,3-diphenylbutan-2-one (CID 163572422) is (3S)-4-nitro-1,3-diphenylbutan-2-one.
What is the SMILES notation for (3S)-4-nitro-1,3-diphenylbutan-2-one?
The canonical SMILES for (3S)-4-nitro-1,3-diphenylbutan-2-one is O=C(Cc1ccccc1)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-4-nitro-1,3-diphenylbutan-2-one?
The InChIKey is GANXKLMEDQLIOA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(11-13-7-3-1-4-8-13)15(12-17(19)20)14-9-5-2-6-10-14/h1-10,15H,11-12H2/t15-/m1/s1.
What are the key properties of (3S)-4-nitro-1,3-diphenylbutan-2-one?
(3S)-4-nitro-1,3-diphenylbutan-2-one has a molecular weight of 269.30 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-nitro-1,3-diphenylbutan-2-one is sourced from PubChem (CID 163572422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).