2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide

C13H15ClN2O4 — CID 82734656

IUPAC2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide
SMILESCC1OCCC1N(C)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-8-12(5-6-20-8)15(2)13(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyJCZXWBZVJONXHO-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds3

About 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide

2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide (PubChem CID 82734656) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide
PubChem CID82734656
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide
SMILESCC1OCCC1N(C)C(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-8-12(5-6-20-8)15(2)13(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7-8,12H,5-6H2,1-2H3
InChIKeyJCZXWBZVJONXHO-UHFFFAOYSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.50
H-Bond Donors ≤ 50
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 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-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

5-fluoro-N-methyl-N-(2-methyloxolan-3-yl)-2-nitrobenzamide
CID 82734881
N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
CID 66185472
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
5-chloro-2-hydroxy-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82739696
2-amino-5-bromo-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82742095
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
5-amino-2-fluoro-N-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82741761
2-chloro-N-cyclohexyl-N-ethyl-5-nitrobenzamide
CID 43081835
N-[2-(bromomethyl)-4-nitrophenyl]-N,2-dimethyloxolan-3-amine
CID 107084847
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
N-(2-chloro-4-nitrophenyl)-2-methyloxolan-3-amine
CID 82727218

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide (CID 82734656) is 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide is CC1OCCC1N(C)C(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide?
The InChIKey is JCZXWBZVJONXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-8-12(5-6-20-8)15(2)13(17)10-7-9(16(18)19)3-4-11(10)14/h3-4,7-8,12H,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide?
2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide has a molecular weight of 298.73 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(2-methyloxolan-3-yl)-5-nitrobenzamide is sourced from PubChem (CID 82734656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).