3-chloro-N-(2-methylpropyl)-2-nitrobenzamide

C11H13ClN2O3 — CID 79821508

IUPAC3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
SMILESCC(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-7(2)6-13-11(15)8-4-3-5-9(12)10(8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyMASXQMGRGPABOV-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.63
Rot. Bonds4

About 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide

3-chloro-N-(2-methylpropyl)-2-nitrobenzamide (PubChem CID 79821508) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
PubChem CID79821508
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
SMILESCC(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O3/c1-7(2)6-13-11(15)8-4-3-5-9(12)10(8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyMASXQMGRGPABOV-UHFFFAOYSA-N
XLogP2.63
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.63
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

3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
CID 103739426
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
CID 113251513
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
2-(3-chloro-2-nitroanilino)-N-(2-methylpropyl)acetamide
CID 104836081
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide
CID 79817560
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide (CID 79821508) is 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide is CC(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide?
The InChIKey is MASXQMGRGPABOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7(2)6-13-11(15)8-4-3-5-9(12)10(8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide?
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 79821508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).