2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide

C13H18N2O3 — CID 879627

IUPAC2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
SMILESCCC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O3/c1-4-6-9(2)14-13(16)11-7-5-8-12(10(11)3)15(17)18/h5,7-9H,4,6H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyNJTSONSSJSIHQR-VIFPVBQESA-N
MW250.30 g/mol
LogP2.82
Rot. Bonds5

About 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide

2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide (PubChem CID 879627) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
PubChem CID879627
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
SMILESCCC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O3/c1-4-6-9(2)14-13(16)11-7-5-8-12(10(11)3)15(17)18/h5,7-9H,4,6H2,1-3H3,(H,14,16)/t9-/m0/s1
InChIKeyNJTSONSSJSIHQR-VIFPVBQESA-N
XLogP2.82
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
2,3-dimethyl-N-pentan-2-ylbenzamide
CID 71253299
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
CID 129381989
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
2-methyl-3-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide (CID 879627) is 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide is CCC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide?
The InChIKey is NJTSONSSJSIHQR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-6-9(2)14-13(16)11-7-5-8-12(10(11)3)15(17)18/h5,7-9H,4,6H2,1-3H3,(H,14,16)/t9-/m0/s1.
What are the key properties of 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide?
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide has a molecular weight of 250.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide is sourced from PubChem (CID 879627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).