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

C13H17ClN2O3 — CID 114306473

IUPACN-(4-chloro-2-ethylbutyl)-4-nitrobenzamide
SMILESCCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17ClN2O3/c1-2-10(7-8-14)9-15-13(17)11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9H2,1H3,(H,15,17)
InChIKeyVRXSECHXCUBJNL-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.98
Rot. Bonds7

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

N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide (PubChem CID 114306473) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-ethylbutyl)-4-nitrobenzamide
PubChem CID114306473
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC NameN-(4-chloro-2-ethylbutyl)-4-nitrobenzamide
SMILESCCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17ClN2O3/c1-2-10(7-8-14)9-15-13(17)11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9H2,1H3,(H,15,17)
InChIKeyVRXSECHXCUBJNL-UHFFFAOYSA-N
XLogP2.98
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.98
H-Bond Donors ≤ 51
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

4-chloro-N-(4-chloro-2-ethylbutyl)benzamide
CID 114306518
N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
CID 104784809
N-(4-chloro-2-ethylbutyl)naphthalene-2-carboxamide
CID 114306557
N-(4-chloro-2-ethylbutyl)-3,5-dihydroxybenzamide
CID 107706016
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
N-[(2R)-2-ethylhexyl]-2-(4-nitrophenyl)acetamide
CID 40579389
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689
6-bromo-N-(4-chloro-2-ethylbutyl)naphthalene-2-carboxamide
CID 115354549
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
CID 2286765

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide?
The IUPAC name of N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide (CID 114306473) is N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide.
What is the SMILES notation for N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide?
The canonical SMILES for N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide is CCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide?
The InChIKey is VRXSECHXCUBJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-10(7-8-14)9-15-13(17)11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9H2,1H3,(H,15,17).
What are the key properties of N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide?
N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide is sourced from PubChem (CID 114306473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).