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

C12H15ClN2O3 — CID 113294902

IUPACN-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
SMILESCC(C)(CCl)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15ClN2O3/c1-12(2,7-13)8-14-11(16)9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeySQQBOIIQGFWMBA-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.59
Rot. Bonds5

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

N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide (PubChem CID 113294902) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
PubChem CID113294902
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
SMILESCC(C)(CCl)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15ClN2O3/c1-12(2,7-13)8-14-11(16)9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H,14,16)
InChIKeySQQBOIIQGFWMBA-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
N-(2-ethyl-2-hydroxybutyl)-4-nitrobenzamide
CID 65112701
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
N-(3-chloro-2,2-dimethylpropyl)-4-methoxybenzamide
CID 115364498
N-(4-chloro-2-methyl-3-oxobutan-2-yl)-4-nitrobenzamide
CID 11822191
N-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
N-[2-(furan-2-yl)-2-hydroxypropyl]-4-nitrobenzamide
CID 111482013
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
N-(3-chloro-2,2-dimethylpropyl)-3,4-dihydroxybenzamide
CID 107729054
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide (CID 113294902) is N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide is CC(C)(CCl)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide?
The InChIKey is SQQBOIIQGFWMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(2,7-13)8-14-11(16)9-3-5-10(6-4-9)15(17)18/h3-6H,7-8H2,1-2H3,(H,14,16).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide?
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 113294902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).