(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile

C18H16N2O3 — CID 102486232

IUPAC(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
SMILESCC(=O)[C@](C#N)(c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-14(21)18(13-19,16-10-6-3-7-11-16)17(12-20(22)23)15-8-4-2-5-9-15/h2-11,17H,12H2,1H3/t17-,18+/m0/s1
InChIKeyIFUYJWPRQSRISJ-ZWKOTPCHSA-N
MW308.34 g/mol
LogP3.10
Rot. Bonds6

About (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile

(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile (PubChem CID 102486232) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile.

Molecular Properties

Compound Name(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
PubChem CID102486232
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
SMILESCC(=O)[C@](C#N)(c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H16N2O3/c1-14(21)18(13-19,16-10-6-3-7-11-16)17(12-20(22)23)15-8-4-2-5-9-15/h2-11,17H,12H2,1H3/t17-,18+/m0/s1
InChIKeyIFUYJWPRQSRISJ-ZWKOTPCHSA-N
XLogP3.10
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.10
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'}

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Related Compounds

[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
(2-nitro-1-phenylethyl)benzene
CID 11521460
4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
CID 122386457
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
2-nitro-2,3,3-triphenylpropanenitrile
CID 134985139
2-acetyl-2-phenylpentanenitrile
CID 66432570
2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide
CID 54590279
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile?
The IUPAC name of (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile (CID 102486232) is (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile.
What is the SMILES notation for (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile?
The canonical SMILES for (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile is CC(=O)[C@](C#N)(c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile?
The InChIKey is IFUYJWPRQSRISJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-14(21)18(13-19,16-10-6-3-7-11-16)17(12-20(22)23)15-8-4-2-5-9-15/h2-11,17H,12H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile?
(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile has a molecular weight of 308.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile is sourced from PubChem (CID 102486232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).