3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide

C13H14Cl2N2O3 — CID 62862378

IUPAC3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
SMILESCN(CC1CCC1)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14Cl2N2O3/c1-16(7-8-3-2-4-8)13(18)9-5-10(14)12(15)11(6-9)17(19)20/h5-6,8H,2-4,7H2,1H3
InChIKeyGRBQTGLXEFBZPO-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.77
Rot. Bonds4

About 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide

3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide (PubChem CID 62862378) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
PubChem CID62862378
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
SMILESCN(CC1CCC1)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14Cl2N2O3/c1-16(7-8-3-2-4-8)13(18)9-5-10(14)12(15)11(6-9)17(19)20/h5-6,8H,2-4,7H2,1H3
InChIKeyGRBQTGLXEFBZPO-UHFFFAOYSA-N
XLogP3.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.77
H-Bond Donors ≤ 50
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'}

Analyze 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-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-amino-3-chloro-N-(cyclopropylmethyl)-N-methyl-5-nitrobenzamide
CID 55041700
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 115649173
3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446
3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide
CID 62181841
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
CID 115532732
4-amino-3-chloro-N-(cyclobutylmethyl)-N-ethyl-5-nitrobenzamide
CID 107401352
3,4-dichloro-N-(2-ethoxyethyl)-N-methyl-5-nitrobenzamide
CID 81059626
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
N-(cyclobutylmethyl)-3-hydrazinyl-N-methyl-4-nitrobenzamide
CID 62856100
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide (CID 62862378) is 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide is CN(CC1CCC1)C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide?
The InChIKey is GRBQTGLXEFBZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-16(7-8-3-2-4-8)13(18)9-5-10(14)12(15)11(6-9)17(19)20/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide?
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide has a molecular weight of 317.17 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 62862378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).