N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide

C14H17BrN2O3 — CID 114314124

IUPACN-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
SMILESO=C(NC1(CBr)CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17BrN2O3/c15-10-14(8-2-1-3-9-14)16-13(18)11-4-6-12(7-5-11)17(19)20/h4-7H,1-3,8-10H2,(H,16,18)
InChIKeyCQDNJCGSXUCQJP-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.42
Rot. Bonds4

About N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide

N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide (PubChem CID 114314124) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.20 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
PubChem CID114314124
Molecular FormulaC14H17BrN2O3
Molecular Weight341.20 g/mol
Exact Mass340.04
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide
SMILESO=C(NC1(CBr)CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17BrN2O3/c15-10-14(8-2-1-3-9-14)16-13(18)11-4-6-12(7-5-11)17(19)20/h4-7H,1-3,8-10H2,(H,16,18)
InChIKeyCQDNJCGSXUCQJP-UHFFFAOYSA-N
XLogP3.42
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.42
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-[1-(bromomethyl)cyclohexyl]-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

N-[1-(bromomethyl)cyclopentyl]-2-methyl-4-nitrobenzamide
CID 114311554
N-[1-(bromomethyl)cyclopentyl]-4-hydroxybenzamide
CID 114311351
N-[1-(bromomethyl)cyclopentyl]-4-chlorobenzamide
CID 114311465
N-[1-(bromomethyl)cyclopentyl]pyridine-4-carboxamide
CID 114311461
N-[(1-aminocyclohexyl)methyl]-4-nitrobenzamide;hydrochloride
CID 119404019
N-[1-(bromomethyl)cyclopentyl]-5-methyl-2-nitrobenzamide
CID 114311439
4-bromo-N-[1-(bromomethyl)cyclohexyl]-3-chlorobenzamide
CID 113275490
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
CID 114304298
3,5-dibromo-N-[1-(bromomethyl)cyclopentyl]benzamide
CID 107975111
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
N-[1-(bromomethyl)cyclopentyl]pyridazine-4-carboxamide
CID 104672706
4-nitrobenzohydrazide;hydrochloride
CID 172718286

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide (CID 114314124) is N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide is O=C(NC1(CBr)CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide?
The InChIKey is CQDNJCGSXUCQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-10-14(8-2-1-3-9-14)16-13(18)11-4-6-12(7-5-11)17(19)20/h4-7H,1-3,8-10H2,(H,16,18).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide?
N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide has a molecular weight of 341.20 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-4-nitrobenzamide is sourced from PubChem (CID 114314124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).