2-chloro-N-(3-methylbutyl)-4-nitrobenzamide

C12H15ClN2O3 — CID 874406

IUPAC2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
SMILESCC(C)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-8(2)5-6-14-12(16)10-4-3-9(15(17)18)7-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyLHNGSTCHFFCZOE-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.02
Rot. Bonds5

About 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide

2-chloro-N-(3-methylbutyl)-4-nitrobenzamide (PubChem CID 874406) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
PubChem CID874406
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
SMILESCC(C)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-8(2)5-6-14-12(16)10-4-3-9(15(17)18)7-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,16)
InChIKeyLHNGSTCHFFCZOE-UHFFFAOYSA-N
XLogP3.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.02
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-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-(3-hydroxy-4-methoxybutyl)-4-nitrobenzamide
CID 103877654
2-chloro-4-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577626
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide (CID 874406) is 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide is CC(C)CCNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide?
The InChIKey is LHNGSTCHFFCZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8(2)5-6-14-12(16)10-4-3-9(15(17)18)7-11(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide?
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbutyl)-4-nitrobenzamide is sourced from PubChem (CID 874406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).