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

C11H13ClN2O4 — CID 114009629

IUPAC2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
SMILESCC(C)CONC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H13ClN2O4/c1-7(2)6-18-13-11(15)8-4-3-5-9(10(8)12)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyKPOISVDOFIBTBS-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.57
Rot. Bonds5

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

2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide (PubChem CID 114009629) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
PubChem CID114009629
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
SMILESCC(C)CONC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H13ClN2O4/c1-7(2)6-18-13-11(15)8-4-3-5-9(10(8)12)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15)
InChIKeyKPOISVDOFIBTBS-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

2-chloro-3-nitro-N-phenylmethoxybenzamide
CID 107856439
2,3-dihydroxy-N-(2-methylpropoxy)benzamide
CID 114344886
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737
3-methoxypropyl 2-chloro-3-nitrobenzoate
CID 112580719
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
CID 115931277
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide (CID 114009629) is 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide is CC(C)CONC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide?
The InChIKey is KPOISVDOFIBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-7(2)6-18-13-11(15)8-4-3-5-9(10(8)12)14(16)17/h3-5,7H,6H2,1-2H3,(H,13,15).
What are the key properties of 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide?
2-chloro-N-(2-methylpropoxy)-3-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 2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide is sourced from PubChem (CID 114009629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).