N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide

C13H16ClN3O3 — CID 62313306

IUPACN-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
SMILESNC1CCC(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16ClN3O3/c14-8-1-6-11(12(7-8)17(19)20)13(18)16-10-4-2-9(15)3-5-10/h1,6-7,9-10H,2-5,15H2,(H,16,18)
InChIKeyLUSBMQYTCITBLH-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.25
Rot. Bonds3

About N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide

N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide (PubChem CID 62313306) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
PubChem CID62313306
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC NameN-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
SMILESNC1CCC(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16ClN3O3/c14-8-1-6-11(12(7-8)17(19)20)13(18)16-10-4-2-9(15)3-5-10/h1,6-7,9-10H,2-5,15H2,(H,16,18)
InChIKeyLUSBMQYTCITBLH-UHFFFAOYSA-N
XLogP2.25
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-aminocyclohexyl)-4-chloro-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-(4-aminocyclohexyl)-4-chloro-2-fluorobenzamide
CID 62313125
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
4-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-nitrobenzamide
CID 104927193
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
N-(4-aminocyclohexyl)-5-methyl-2-nitrobenzamide;hydrochloride
CID 119476368
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506
N-[2-(bromomethyl)cyclohexyl]-4-chloro-2-nitrobenzamide
CID 106367375
N-(4-chlorocyclohexyl)-4,5-difluoro-2-nitrobenzamide
CID 114296950
N-(4-aminocyclohexyl)-3-methyl-2-nitrobenzamide
CID 62312779
4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 78910699

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide?
The IUPAC name of N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide (CID 62313306) is N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide is NC1CCC(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide?
The InChIKey is LUSBMQYTCITBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-8-1-6-11(12(7-8)17(19)20)13(18)16-10-4-2-9(15)3-5-10/h1,6-7,9-10H,2-5,15H2,(H,16,18).
What are the key properties of N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide?
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide has a molecular weight of 297.74 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide is sourced from PubChem (CID 62313306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).