2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide

C12H14ClN3O4 — CID 104928075

IUPAC2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCCN(C)C(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClN3O4/c1-3-15(2)11(17)7-14-12(18)9-5-4-8(16(19)20)6-10(9)13/h4-6H,3,7H2,1-2H3,(H,14,18)
InChIKeyPUHQGMKDXRYAAX-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.46
Rot. Bonds5

About 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide

2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 104928075) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
PubChem CID104928075
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCCN(C)C(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14ClN3O4/c1-3-15(2)11(17)7-14-12(18)9-5-4-8(16(19)20)6-10(9)13/h4-6H,3,7H2,1-2H3,(H,14,18)
InChIKeyPUHQGMKDXRYAAX-UHFFFAOYSA-N
XLogP1.46
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.46
H-Bond Donors ≤ 51
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

2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 134063159
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-4-nitrobenzamide
CID 27677741
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119640742
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
5-bromo-2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 104920335

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide (CID 104928075) is 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide is CCN(C)C(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is PUHQGMKDXRYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-3-15(2)11(17)7-14-12(18)9-5-4-8(16(19)20)6-10(9)13/h4-6H,3,7H2,1-2H3,(H,14,18).
What are the key properties of 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide?
2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 299.71 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 104928075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).