N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide

C12H16N2O4 — CID 43390382

IUPACN-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCCC(CO)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-10(7-15)13-12(16)9-5-4-8(2)11(6-9)14(17)18/h4-6,10,15H,3,7H2,1-2H3,(H,13,16)
InChIKeyRSLNUWFFUPLXSW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.40
Rot. Bonds5

About N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide

N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide (PubChem CID 43390382) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
PubChem CID43390382
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
SMILESCCC(CO)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-10(7-15)13-12(16)9-5-4-8(2)11(6-9)14(17)18/h4-6,10,15H,3,7H2,1-2H3,(H,13,16)
InChIKeyRSLNUWFFUPLXSW-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
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-(1-hydroxybutan-2-yl)-4-methyl-3-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

4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
CID 43405847
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 65193829
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide (CID 43390382) is N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide is CCC(CO)NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is RSLNUWFFUPLXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-10(7-15)13-12(16)9-5-4-8(2)11(6-9)14(17)18/h4-6,10,15H,3,7H2,1-2H3,(H,13,16).
What are the key properties of N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide?
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 43390382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).