N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide

C15H19BrN2O3 — CID 80652468

IUPACN-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(CCBr)C1CCCCC1
InChIInChI=1S/C15H19BrN2O3/c16-10-11-17(12-6-2-1-3-7-12)15(19)13-8-4-5-9-14(13)18(20)21/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyGVJKQBSEYDRGID-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.76
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide

N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide (PubChem CID 80652468) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide
PubChem CID80652468
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC NameN-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(CCBr)C1CCCCC1
InChIInChI=1S/C15H19BrN2O3/c16-10-11-17(12-6-2-1-3-7-12)15(19)13-8-4-5-9-14(13)18(20)21/h4-5,8-9,12H,1-3,6-7,10-11H2
InChIKeyGVJKQBSEYDRGID-UHFFFAOYSA-N
XLogP3.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.76
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'}

Analyze N-(2-bromoethyl)-N-cyclohexyl-2-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-(3-bromopropyl)-N-cyclobutyl-2-methyl-3-nitrobenzamide
CID 102872460
N-(2-bromoethyl)-N-cyclopentyl-2-hydroxybenzamide
CID 80659305
N-(2-bromoethyl)-N-cyclopentyl-2-methylbenzamide
CID 80658813
2-bromo-N-(2-bromoethyl)-N-cyclobutylbenzamide
CID 102873258
N-(2-bromoethyl)-N-cyclopentyl-2-methyl-4-nitrobenzamide
CID 80656420
N-(2-bromoethyl)-N-cyclohexyl-2-ethoxybenzamide
CID 80652592
N-(3-bromopropyl)-N-cyclobutyl-2-methyl-6-nitrobenzamide
CID 102872397
N-(2-bromoethyl)-N-cyclopentyl-2-ethoxybenzamide
CID 80659872
N-(2-bromoethyl)-3-chloro-N-cyclohexyl-2-methylbenzamide
CID 107100035
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
N-(2-bromoethyl)-2-chloro-N-cyclohexylfuran-3-carboxamide
CID 106689912
N-(2-bromoethyl)-N-cyclopentyl-1-benzofuran-3-carboxamide
CID 80658406

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide (CID 80652468) is N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide is O=C(c1ccccc1[N+](=O)[O-])N(CCBr)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide?
The InChIKey is GVJKQBSEYDRGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-10-11-17(12-6-2-1-3-7-12)15(19)13-8-4-5-9-14(13)18(20)21/h4-5,8-9,12H,1-3,6-7,10-11H2.
What are the key properties of N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide?
N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide has a molecular weight of 355.23 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclohexyl-2-nitrobenzamide is sourced from PubChem (CID 80652468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).