2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide

C13H15ClN2O3 — CID 115640319

IUPAC2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
SMILESC=CCCCN(C)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-3-4-5-8-15(2)13(17)11-7-6-10(16(18)19)9-12(11)14/h3,6-7,9H,1,4-5,8H2,2H3
InChIKeyCFPZYCVUPAALGM-UHFFFAOYSA-N
MW282.73 g/mol
LogP3.29
Rot. Bonds6

About 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide

2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide (PubChem CID 115640319) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
PubChem CID115640319
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
SMILESC=CCCCN(C)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-3-4-5-8-15(2)13(17)11-7-6-10(16(18)19)9-12(11)14/h3,6-7,9H,1,4-5,8H2,2H3
InChIKeyCFPZYCVUPAALGM-UHFFFAOYSA-N
XLogP3.29
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 53.29
H-Bond Donors ≤ 50
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-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide 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-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
CID 112697981
5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
CID 107076611
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
5-chloro-2-fluoro-N-methyl-N-pent-4-enylbenzamide
CID 115640332
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783869
2,3-dichloro-N-methyl-5-nitro-N-prop-2-enylbenzamide
CID 107189270
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 104928075
2-chloro-N-[2-[methyl(3-phenylpropyl)carbamoyl]phenyl]-4-nitrobenzamide
CID 55961225

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide?
The IUPAC name of 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide (CID 115640319) is 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide.
What is the SMILES notation for 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide?
The canonical SMILES for 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide is C=CCCCN(C)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide?
The InChIKey is CFPZYCVUPAALGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-4-5-8-15(2)13(17)11-7-6-10(16(18)19)9-12(11)14/h3,6-7,9H,1,4-5,8H2,2H3.
What are the key properties of 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide?
2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide has a molecular weight of 282.73 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide is sourced from PubChem (CID 115640319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).