2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide

C13H17ClN2O3 — CID 113232033

IUPAC2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
SMILESCCC(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-9(4-2)8-15-13(17)11-6-5-10(16(18)19)7-12(11)14/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyCTMVKKDYRJJAKK-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.41
Rot. Bonds6

About 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide

2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide (PubChem CID 113232033) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
PubChem CID113232033
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
SMILESCCC(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O3/c1-3-9(4-2)8-15-13(17)11-6-5-10(16(18)19)7-12(11)14/h5-7,9H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyCTMVKKDYRJJAKK-UHFFFAOYSA-N
XLogP3.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2S)-2-ethylhexyl]-4-nitrobenzamide
CID 2286765
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
2,4-dichloro-N-(2-ethylbutyl)benzamide
CID 84513268
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115
2-chloro-N-(3-methoxy-2-methylpropyl)-4-nitrobenzamide
CID 47080227
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
4-amino-2-chloro-N-(2-ethylbutyl)benzamide
CID 115738201
2-chloro-N-[(2R)-2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-nitrobenzamide
CID 8782247

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide (CID 113232033) is 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide is CCC(CC)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide?
The InChIKey is CTMVKKDYRJJAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-9(4-2)8-15-13(17)11-6-5-10(16(18)19)7-12(11)14/h5-7,9H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide?
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide is sourced from PubChem (CID 113232033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).