3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide

C13H14Cl2N2O3 — CID 114297283

IUPAC3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide
SMILESO=C(NC1CCC(Cl)CC1)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14Cl2N2O3/c14-9-1-3-11(4-2-9)16-13(18)8-5-10(15)7-12(6-8)17(19)20/h5-7,9,11H,1-4H2,(H,16,18)
InChIKeyRQSODKRLDZUJPX-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.53
Rot. Bonds3

About 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide

3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide (PubChem CID 114297283) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide
PubChem CID114297283
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide
SMILESO=C(NC1CCC(Cl)CC1)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H14Cl2N2O3/c14-9-1-3-11(4-2-9)16-13(18)8-5-10(15)7-12(6-8)17(19)20/h5-7,9,11H,1-4H2,(H,16,18)
InChIKeyRQSODKRLDZUJPX-UHFFFAOYSA-N
XLogP3.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.53
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

3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide
CID 81478632
N-(4-aminocyclohexyl)-3-fluoro-5-nitrobenzamide;hydrochloride
CID 119476689
3-bromo-5-chloro-N-cyclopropylbenzamide
CID 110406468
cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321098
N-(1,1-dioxothiolan-3-yl)-3,5-dinitrobenzamide
CID 5182225
N-(2-amino-1-cyclohexylethyl)-3-chloro-5-nitrobenzamide
CID 119589272
3-chloro-5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 104971787
N-cyclobutyl-3-nitro-5-sulfamoylbenzamide
CID 65388072

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide (CID 114297283) is 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide is O=C(NC1CCC(Cl)CC1)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide?
The InChIKey is RQSODKRLDZUJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-9-1-3-11(4-2-9)16-13(18)8-5-10(15)7-12(6-8)17(19)20/h5-7,9,11H,1-4H2,(H,16,18).
What are the key properties of 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide?
3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide has a molecular weight of 317.17 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide is sourced from PubChem (CID 114297283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).