N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide

C14H19ClN2O3 — CID 107156902

IUPACN-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
SMILESCC(C)(C)CC(Cl)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)8-11(15)9-16-13(18)10-5-4-6-12(7-10)17(19)20/h4-7,11H,8-9H2,1-3H3,(H,16,18)
InChIKeyZZIIFOZEJCIXFB-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.37
Rot. Bonds5

About N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide

N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide (PubChem CID 107156902) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
PubChem CID107156902
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
SMILESCC(C)(C)CC(Cl)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19ClN2O3/c1-14(2,3)8-11(15)9-16-13(18)10-5-4-6-12(7-10)17(19)20/h4-7,11H,8-9H2,1-3H3,(H,16,18)
InChIKeyZZIIFOZEJCIXFB-UHFFFAOYSA-N
XLogP3.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.37
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

N-(2-chloro-4,4-dimethylpentyl)-3-fluorobenzamide
CID 107156883
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-[2-(furan-2-yl)-2-methoxyethyl]-3-nitrobenzamide
CID 121145495
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide (CID 107156902) is N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide is CC(C)(C)CC(Cl)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide?
The InChIKey is ZZIIFOZEJCIXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-14(2,3)8-11(15)9-16-13(18)10-5-4-6-12(7-10)17(19)20/h4-7,11H,8-9H2,1-3H3,(H,16,18).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide?
N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide is sourced from PubChem (CID 107156902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).