3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide

C11H13ClN2O4 — CID 113304415

IUPAC3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
SMILESCC(C)CONC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O4/c1-7(2)6-18-13-11(15)8-3-9(12)5-10(4-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyGKIKFJXFHCQQKA-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.57
Rot. Bonds5

About 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide

3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide (PubChem CID 113304415) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
PubChem CID113304415
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
SMILESCC(C)CONC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O4/c1-7(2)6-18-13-11(15)8-3-9(12)5-10(4-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyGKIKFJXFHCQQKA-UHFFFAOYSA-N
XLogP2.57
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethoxy-5-nitrobenzamide
CID 78994602
3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 115409904
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
2-fluoro-3-methyl-N-(2-methylpropoxy)-5-nitrobenzamide
CID 103297655
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 106154909
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide (CID 113304415) is 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide is CC(C)CONC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide?
The InChIKey is GKIKFJXFHCQQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-7(2)6-18-13-11(15)8-3-9(12)5-10(4-8)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide?
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide has a molecular weight of 272.69 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide is sourced from PubChem (CID 113304415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).