3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide

C12H15ClN2O4 — CID 115541171

IUPAC3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
SMILESCC(C)[C@@H](CO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-7(2)10(6-16)14-12(17)8-4-3-5-9(13)11(8)15(18)19/h3-5,7,10,16H,6H2,1-2H3,(H,14,17)/t10-/m1/s1
InChIKeyOXHZOSGSQJOAJF-SNVBAGLBSA-N
MW286.71 g/mol
LogP1.99
Rot. Bonds5

About 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide

3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide (PubChem CID 115541171) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
PubChem CID115541171
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
SMILESCC(C)[C@@H](CO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-7(2)10(6-16)14-12(17)8-4-3-5-9(13)11(8)15(18)19/h3-5,7,10,16H,6H2,1-2H3,(H,14,17)/t10-/m1/s1
InChIKeyOXHZOSGSQJOAJF-SNVBAGLBSA-N
XLogP1.99
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.99
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 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide 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

3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
2,3-dichloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-nitrobenzamide
CID 107189107
2-chloro-3-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 81461590
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151
3-chloro-N-(1-methylcyclopropyl)-2-nitrobenzamide
CID 115681576

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide (CID 115541171) is 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide is CC(C)[C@@H](CO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide?
The InChIKey is OXHZOSGSQJOAJF-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7(2)10(6-16)14-12(17)8-4-3-5-9(13)11(8)15(18)19/h3-5,7,10,16H,6H2,1-2H3,(H,14,17)/t10-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide?
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 115541171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).