N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide

C12H16N2O4 — CID 106592096

IUPACN-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
SMILESCC(C(=O)NC[C@H](C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-8(15)7-13-12(16)9(2)10-4-3-5-11(6-10)14(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,13,16)/t8-,9?/m0/s1
InChIKeyOBRHCWVSTJQLCN-IENPIDJESA-N
MW252.27 g/mol
LogP1.20
Rot. Bonds5

About N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide

N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide (PubChem CID 106592096) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
PubChem CID106592096
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
SMILESCC(C(=O)NC[C@H](C)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-8(15)7-13-12(16)9(2)10-4-3-5-11(6-10)14(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,13,16)/t8-,9?/m0/s1
InChIKeyOBRHCWVSTJQLCN-IENPIDJESA-N
XLogP1.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
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'}

Analyze N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide 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

2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)propanamide
CID 106592192
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592029
N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide
CID 106592019
2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide
CID 106592140
N-[(3-hydroxycyclopentyl)methyl]-2-(3-nitrophenyl)propanamide
CID 106704157
N-(3-hydroxycyclobutyl)-2-(3-nitrophenyl)propanamide
CID 106592073
N-(4-iodophenyl)-2-(3-nitrophenyl)propanamide
CID 106592010
N-(1-hydroxy-2-methylbutan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592058
N-(2-bromophenyl)-2-(3-nitrophenyl)propanamide
CID 106592005
1-(3-nitroanilino)propan-2-ol
CID 43500225
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide?
The IUPAC name of N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide (CID 106592096) is N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide.
What is the SMILES notation for N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide?
The canonical SMILES for N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide is CC(C(=O)NC[C@H](C)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide?
The InChIKey is OBRHCWVSTJQLCN-IENPIDJESA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(15)7-13-12(16)9(2)10-4-3-5-11(6-10)14(17)18/h3-6,8-9,15H,7H2,1-2H3,(H,13,16)/t8-,9?/m0/s1.
What are the key properties of N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide?
N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide has a molecular weight of 252.27 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide is sourced from PubChem (CID 106592096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).