N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide

C15H19ClN2O3 — CID 114304298

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
SMILESCC1CCC(CCl)(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19ClN2O3/c1-11-6-8-15(10-16,9-7-11)17-14(19)12-2-4-13(5-3-12)18(20)21/h2-5,11H,6-10H2,1H3,(H,17,19)
InChIKeyUKSXAGMSUHEBCZ-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.51
Rot. Bonds4

About N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide (PubChem CID 114304298) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
PubChem CID114304298
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
SMILESCC1CCC(CCl)(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H19ClN2O3/c1-11-6-8-15(10-16,9-7-11)17-14(19)12-2-4-13(5-3-12)18(20)21/h2-5,11H,6-10H2,1H3,(H,17,19)
InChIKeyUKSXAGMSUHEBCZ-UHFFFAOYSA-N
XLogP3.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.51
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

N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
CID 114304169
4-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527504
N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
CID 114314124
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide
CID 114304211
2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-hydroxybenzamide
CID 106503135
N-[1-(chloromethyl)-4-methylcyclohexyl]thiadiazole-5-carboxamide
CID 114304344
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
N-[1-(chloromethyl)-4-methylcyclohexyl]-1-benzofuran-2-carboxamide
CID 114304186
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
N-[1-(chloromethyl)-4-methylcyclohexyl]-1,3-thiazole-4-carboxamide
CID 114304180
N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide
CID 106133527

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide (CID 114304298) is N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide is CC1CCC(CCl)(NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide?
The InChIKey is UKSXAGMSUHEBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-11-6-8-15(10-16,9-7-11)17-14(19)12-2-4-13(5-3-12)18(20)21/h2-5,11H,6-10H2,1H3,(H,17,19).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide has a molecular weight of 310.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide is sourced from PubChem (CID 114304298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).