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

C11H13ClN2O3 — CID 63395548

IUPACN-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
SMILESCCN(CCCl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13ClN2O3/c1-2-13(8-7-12)11(15)9-3-5-10(6-4-9)14(16)17/h3-6H,2,7-8H2,1H3
InChIKeyQHSIUFNGJOTPLA-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.30
Rot. Bonds5

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

N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide (PubChem CID 63395548) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
PubChem CID63395548
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-(2-chloroethyl)-N-ethyl-4-nitrobenzamide
SMILESCCN(CCCl)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13ClN2O3/c1-2-13(8-7-12)11(15)9-3-5-10(6-4-9)14(16)17/h3-6H,2,7-8H2,1H3
InChIKeyQHSIUFNGJOTPLA-UHFFFAOYSA-N
XLogP2.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.30
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-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-ethyl-N-heptyl-4-nitrobenzamide
CID 91721036
N-(2-chloroethyl)-N-ethyl-2-methyl-4-nitrobenzamide
CID 55187034
N-(2-chloroethyl)-N-ethyl-4-methoxybenzamide
CID 63395129
N-(2-chloroethyl)-N-ethylpyridine-4-carboxamide
CID 63395039
N-(2-chloroethyl)-4-ethoxy-N-ethylbenzamide
CID 63395634
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
N-(2-amino-2-oxoethyl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide;oxalic acid;hydrate
CID 18531946
N,N-diethyl-4-[(3-nitrophenyl)methyl]benzamide
CID 142891853
4-[(4-nitrobenzoyl)amino]-N,N-dipropylbenzamide
CID 17196099
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide (CID 63395548) is N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide is CCN(CCCl)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide?
The InChIKey is QHSIUFNGJOTPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-2-13(8-7-12)11(15)9-3-5-10(6-4-9)14(16)17/h3-6H,2,7-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide?
N-(2-chloroethyl)-N-ethyl-4-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.30, 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-4-nitrobenzamide is sourced from PubChem (CID 63395548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).