(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one

C11H13NO4 — CID 11858941

IUPAC(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
SMILESCC(=O)[C@@H](O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO4/c1-8(13)11(14)10(7-12(15)16)9-5-3-2-4-6-9/h2-6,10-11,14H,7H2,1H3/t10-,11-/m1/s1
InChIKeyDIHKQFJYRWFMEA-GHMZBOCLSA-N
MW223.23 g/mol
LogP1.00
Rot. Bonds5

About (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one

(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one (PubChem CID 11858941) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
PubChem CID11858941
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
SMILESCC(=O)[C@@H](O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO4/c1-8(13)11(14)10(7-12(15)16)9-5-3-2-4-6-9/h2-6,10-11,14H,7H2,1H3/t10-,11-/m1/s1
InChIKeyDIHKQFJYRWFMEA-GHMZBOCLSA-N
XLogP1.00
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.00
H-Bond Donors ≤ 51
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

(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
(2S,3S)-1-(furan-2-yl)-2-hydroxy-4-nitro-3-phenylbutan-1-one
CID 15953689
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
2-acetyl-N-(2-cyanophenyl)-4-nitro-3-phenylbutanamide
CID 54590279
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
3-benzyl-5-nitro-4-(4-nitrophenyl)pentan-2-one
CID 102045879
(2-nitro-1-phenylethyl)benzene
CID 11521460
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one?
The IUPAC name of (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one (CID 11858941) is (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one.
What is the SMILES notation for (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one?
The canonical SMILES for (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one is CC(=O)[C@@H](O)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one?
The InChIKey is DIHKQFJYRWFMEA-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H13NO4/c1-8(13)11(14)10(7-12(15)16)9-5-3-2-4-6-9/h2-6,10-11,14H,7H2,1H3/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one?
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one has a molecular weight of 223.23 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one is sourced from PubChem (CID 11858941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).