3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide

C13H18N2O3 — CID 873806

IUPAC3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
SMILESCCC[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O3/c1-4-5-10(3)14-13(16)11-6-7-12(15(17)18)9(2)8-11/h6-8,10H,4-5H2,1-3H3,(H,14,16)/t10-/m1/s1
InChIKeyFYBZFBAWOVXJSJ-SNVBAGLBSA-N
MW250.30 g/mol
LogP2.82
Rot. Bonds5

About 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide

3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide (PubChem CID 873806) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
PubChem CID873806
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
SMILESCCC[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O3/c1-4-5-10(3)14-13(16)11-6-7-12(15(17)18)9(2)8-11/h6-8,10H,4-5H2,1-3H3,(H,14,16)/t10-/m1/s1
InChIKeyFYBZFBAWOVXJSJ-SNVBAGLBSA-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-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
2-[[(3-methyl-4-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65223308
N-[(2R)-2-(2-hydroxyethyl)pentyl]-3-methyl-4-nitrobenzamide
CID 96525519
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-(3-chlorobutyl)-3-methyl-4-nitrobenzamide
CID 114301822
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide?
The IUPAC name of 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide (CID 873806) is 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide is CCC[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide?
The InChIKey is FYBZFBAWOVXJSJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-5-10(3)14-13(16)11-6-7-12(15(17)18)9(2)8-11/h6-8,10H,4-5H2,1-3H3,(H,14,16)/t10-/m1/s1.
What are the key properties of 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide?
3-methyl-4-nitro-N-[(2R)-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 3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide is sourced from PubChem (CID 873806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).