N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide

C14H17ClN2O3 — CID 106133527

IUPACN-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1CCC(Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17ClN2O3/c15-12-5-1-10(2-6-12)9-16-14(18)11-3-7-13(8-4-11)17(19)20/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,16,18)
InChIKeyKPCDTUWCXBHWDX-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.12
Rot. Bonds4

About N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide

N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide (PubChem CID 106133527) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide
PubChem CID106133527
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC NameN-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1CCC(Cl)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17ClN2O3/c15-12-5-1-10(2-6-12)9-16-14(18)11-3-7-13(8-4-11)17(19)20/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,16,18)
InChIKeyKPCDTUWCXBHWDX-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.12
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'}

Analyze N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564436
N-[(4-chlorocyclohexyl)methyl]-4-methylsulfanylbenzamide
CID 106133906
N-[[1-(furan-3-carbonyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 90521763
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
4-nitro-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]benzamide
CID 121109069
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-[(3-chlorocyclopentyl)methyl]-4-fluorobenzamide
CID 106127378
N-(2-amino-2-cyclopropylethyl)-4-nitrobenzamide
CID 115301175
4-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitrobenzamide
CID 61409750

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide?
The IUPAC name of N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide (CID 106133527) is N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide?
The canonical SMILES for N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide is O=C(NCC1CCC(Cl)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide?
The InChIKey is KPCDTUWCXBHWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c15-12-5-1-10(2-6-12)9-16-14(18)11-3-7-13(8-4-11)17(19)20/h3-4,7-8,10,12H,1-2,5-6,9H2,(H,16,18).
What are the key properties of N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide?
N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide has a molecular weight of 296.75 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 106133527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).