(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one

C12H16N2O4 — CID 130354988

IUPAC(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
SMILESCC(C)C[C@H](NO)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-8(2)7-11(13-16)12(15)9-3-5-10(6-4-9)14(17)18/h3-6,8,11,13,16H,7H2,1-2H3/t11-/m0/s1
InChIKeyCCDBUHDMHVMGPY-NSHDSACASA-N
MW252.27 g/mol
LogP2.17
Rot. Bonds6

About (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one

(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one (PubChem CID 130354988) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
PubChem CID130354988
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one
SMILESCC(C)C[C@H](NO)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4/c1-8(2)7-11(13-16)12(15)9-3-5-10(6-4-9)14(17)18/h3-6,8,11,13,16H,7H2,1-2H3/t11-/m0/s1
InChIKeyCCDBUHDMHVMGPY-NSHDSACASA-N
XLogP2.17
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-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

4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
CID 174283140
(2R)-2,3-dimethyl-1-(4-nitrophenyl)but-3-en-1-one
CID 125484709
(2S)-2-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 44592734
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
(2R)-2-methyl-4-(4-nitrophenyl)-4-oxobutanoic acid
CID 825773
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
(2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate
CID 7220956
(2S)-2-(dimethylamino)-4-methyl-N-[1-(4-nitrophenyl)-3-oxobutan-2-yl]pentanamide
CID 54126929
2-bromo-1-(4-nitrophenyl)pentan-1-one
CID 11666378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one?
The IUPAC name of (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one (CID 130354988) is (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one.
What is the SMILES notation for (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one?
The canonical SMILES for (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one is CC(C)C[C@H](NO)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one?
The InChIKey is CCDBUHDMHVMGPY-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)7-11(13-16)12(15)9-3-5-10(6-4-9)14(17)18/h3-6,8,11,13,16H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one?
(2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one has a molecular weight of 252.27 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxyamino)-4-methyl-1-(4-nitrophenyl)pentan-1-one is sourced from PubChem (CID 130354988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).