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

C14H19ClN2O3 — CID 79480486

IUPAC2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
SMILESCCC(C)CN(CC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-10(3)9-16(5-2)14(18)12-7-6-11(17(19)20)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3
InChIKeyWVSYIKLFOQPYNR-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.76
Rot. Bonds6

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

2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide (PubChem CID 79480486) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
PubChem CID79480486
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
SMILESCCC(C)CN(CC)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-4-10(3)9-16(5-2)14(18)12-7-6-11(17(19)20)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3
InChIKeyWVSYIKLFOQPYNR-UHFFFAOYSA-N
XLogP3.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
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

N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
N-ethyl-2-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 79481856
N-ethyl-2-hydrazinyl-N-(2-methylbutyl)-5-nitrobenzamide
CID 79482467
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342
2-chloro-N,N-bis(2-hydroxyethyl)-4-nitrobenzamide
CID 60653170
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
2-chloro-N,N-bis(cyanomethyl)-4-nitrobenzamide
CID 796594
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-[(2-chloro-4-nitrobenzoyl)-methylamino]propanoic acid
CID 62627827
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide (CID 79480486) is 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide is CCC(C)CN(CC)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide?
The InChIKey is WVSYIKLFOQPYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-10(3)9-16(5-2)14(18)12-7-6-11(17(19)20)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide?
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide is sourced from PubChem (CID 79480486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).