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

C12H15ClN2O4 — CID 104759986

IUPAC2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
SMILESCOC(C)(C)CNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H15ClN2O4/c1-12(2,19-3)7-14-11(16)8-5-4-6-9(10(8)13)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyWWQCELBNGFMIEU-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.40
Rot. Bonds5

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

2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide (PubChem CID 104759986) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
PubChem CID104759986
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
SMILESCOC(C)(C)CNC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H15ClN2O4/c1-12(2,19-3)7-14-11(16)8-5-4-6-9(10(8)13)15(17)18/h4-6H,7H2,1-3H3,(H,14,16)
InChIKeyWWQCELBNGFMIEU-UHFFFAOYSA-N
XLogP2.40
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.40
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-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
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-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
CID 114009629
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide (CID 104759986) is 2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide is COC(C)(C)CNC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide?
The InChIKey is WWQCELBNGFMIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-12(2,19-3)7-14-11(16)8-5-4-6-9(10(8)13)15(17)18/h4-6H,7H2,1-3H3,(H,14,16).
What are the key properties of 2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide?
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.40, 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-methoxy-2-methylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 104759986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).