2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide

C13H16N2O3 — CID 115628231

IUPAC2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O3/c1-3-4-5-9-14-13(16)11-7-6-8-12(10(11)2)15(17)18/h3-4,6-8H,5,9H2,1-2H3,(H,14,16)/b4-3+
InChIKeyNAKLQOFODKZANJ-ONEGZZNKSA-N
MW248.28 g/mol
LogP2.60
Rot. Bonds5

About 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide

2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide (PubChem CID 115628231) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
PubChem CID115628231
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O3/c1-3-4-5-9-14-13(16)11-7-6-8-12(10(11)2)15(17)18/h3-4,6-8H,5,9H2,1-2H3,(H,14,16)/b4-3+
InChIKeyNAKLQOFODKZANJ-ONEGZZNKSA-N
XLogP2.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide 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

2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[3-(4-bromoanilino)-3-oxopropyl]-2-methyl-3-nitrobenzamide
CID 60552508

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide (CID 115628231) is 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide is C/C=C/CCNC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide?
The InChIKey is NAKLQOFODKZANJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-4-5-9-14-13(16)11-7-6-8-12(10(11)2)15(17)18/h3-4,6-8H,5,9H2,1-2H3,(H,14,16)/b4-3+.
What are the key properties of 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide?
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide has a molecular weight of 248.28 g/mol, XLogP of 2.60, 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-[(E)-pent-3-enyl]benzamide is sourced from PubChem (CID 115628231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).