2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide

C13H15ClN2O4 — CID 62877600

IUPAC2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCN(CC1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-15(8-10-3-2-6-20-10)13(17)11-5-4-9(16(18)19)7-12(11)14/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyAUCQIVVZLCFKJY-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.50
Rot. Bonds4

About 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide

2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 62877600) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID62877600
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESCN(CC1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15ClN2O4/c1-15(8-10-3-2-6-20-10)13(17)11-5-4-9(16(18)19)7-12(11)14/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyAUCQIVVZLCFKJY-UHFFFAOYSA-N
XLogP2.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-fluoro-4-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95334225
5-amino-2-chloro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 61430467
2-hydroxy-N,4-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 61436423
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzamide
CID 112697981
4-hydrazinyl-N-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 62247819
2-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]-N-pyridin-4-ylbenzamide
CID 96547608
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
CID 63865891
2-amino-3-chloro-N-methyl-N-(oxan-2-ylmethyl)benzamide
CID 115540489
2,5-dichloro-N-methyl-N-(oxan-2-ylmethyl)pyridine-4-carboxamide
CID 114918226
2-(2-chloro-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4780067
5-chloro-2-(ethylamino)-N-methyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
CID 114922760

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 62877600) is 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide is CN(CC1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is AUCQIVVZLCFKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-15(8-10-3-2-6-20-10)13(17)11-5-4-9(16(18)19)7-12(11)14/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide?
2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 298.73 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 62877600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).