N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide

C15H19ClN2O3 — CID 102638136

IUPACN-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)C2CCCCC2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-10-7-8-11(9-14(10)18(20)21)15(19)17(2)13-6-4-3-5-12(13)16/h7-9,12-13H,3-6H2,1-2H3
InChIKeyOKLIKFZSRSEODL-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.53
Rot. Bonds3

About N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide

N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide (PubChem CID 102638136) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide
PubChem CID102638136
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC NameN-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)N(C)C2CCCCC2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19ClN2O3/c1-10-7-8-11(9-14(10)18(20)21)15(19)17(2)13-6-4-3-5-12(13)16/h7-9,12-13H,3-6H2,1-2H3
InChIKeyOKLIKFZSRSEODL-UHFFFAOYSA-N
XLogP3.53
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.53
H-Bond Donors ≤ 50
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

N,4-dimethyl-3-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 134047066
N-[(2-hydroxycyclopentyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 109399669
3-amino-N-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 62680515
N-(2-chlorocyclohexyl)-N,6-dimethylpyridine-3-carboxamide
CID 102638056
N-(2-chlorocyclohexyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 102638202
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
N-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
N,3-dimethyl-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 27859420
N-[2-(aminomethyl)cyclohexyl]-4-hydroxy-N,3-dimethylbenzamide
CID 107672133
4-methyl-N-[(1R,2S)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2640742
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide?
The IUPAC name of N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide (CID 102638136) is N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide?
The canonical SMILES for N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide is Cc1ccc(C(=O)N(C)C2CCCCC2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide?
The InChIKey is OKLIKFZSRSEODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-7-8-11(9-14(10)18(20)21)15(19)17(2)13-6-4-3-5-12(13)16/h7-9,12-13H,3-6H2,1-2H3.
What are the key properties of N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide?
N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 102638136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).