N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide

C12H15ClN2O3 — CID 55187034

IUPACN-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
SMILESCCN(CCCl)C(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15ClN2O3/c1-3-14(7-6-13)12(16)11-5-4-10(15(17)18)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyOWIDGUBUMGKAEN-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.60
Rot. Bonds5

About N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide

N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide (PubChem CID 55187034) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
PubChem CID55187034
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
SMILESCCN(CCCl)C(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15ClN2O3/c1-3-14(7-6-13)12(16)11-5-4-10(15(17)18)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyOWIDGUBUMGKAEN-UHFFFAOYSA-N
XLogP2.60
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
CID 63395548
N-(2-cyanoethyl)-N-ethyl-2-methyl-5-nitrobenzamide
CID 54992866
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
CID 62682941
N-(2-bromoethyl)-N-ethyl-2-fluoro-4-nitrobenzamide
CID 80660162
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
3-[ethyl-(2-methyl-5-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62827918
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
CID 120649298
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide (CID 55187034) is N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide is CCN(CCCl)C(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide?
The InChIKey is OWIDGUBUMGKAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-3-14(7-6-13)12(16)11-5-4-10(15(17)18)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide?
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 55187034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).