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

C12H15ClN2O4 — CID 79248861

IUPAC4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@@H](CO)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O4/c1-7(2)10(6-16)14-12(17)8-3-4-9(13)11(5-8)15(18)19/h3-5,7,10,16H,6H2,1-2H3,(H,14,17)/t10-/m1/s1
InChIKeyCKTVMHPGWPJLCP-SNVBAGLBSA-N
MW286.72 g/mol
LogP1.99
Rot. Bonds5

About 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide

4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide (PubChem CID 79248861) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
PubChem CID79248861
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
SMILESCC(C)[C@@H](CO)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O4/c1-7(2)10(6-16)14-12(17)8-3-4-9(13)11(5-8)15(18)19/h3-5,7,10,16H,6H2,1-2H3,(H,14,17)/t10-/m1/s1
InChIKeyCKTVMHPGWPJLCP-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 ≤ 500286.72
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'}

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-chloro-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-nitrobenzamide
CID 7670836
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide (CID 79248861) is 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide is CC(C)[C@@H](CO)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide?
The InChIKey is CKTVMHPGWPJLCP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7(2)10(6-16)14-12(17)8-3-4-9(13)11(5-8)15(18)19/h3-5,7,10,16H,6H2,1-2H3,(H,14,17)/t10-/m1/s1.
What are the key properties of 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide has a molecular weight of 286.72 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 4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 79248861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).