2-cyclohexyloxy-5-nitrobenzonitrile

C13H14N2O3 — CID 22227856

IUPAC2-cyclohexyloxy-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1OC1CCCCC1
InChIInChI=1S/C13H14N2O3/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-8,12H,1-5H2
InChIKeyMLTXGGBVFPELNB-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.18
Rot. Bonds3

About 2-cyclohexyloxy-5-nitrobenzonitrile

2-cyclohexyloxy-5-nitrobenzonitrile (PubChem CID 22227856) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-cyclohexyloxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-cyclohexyloxy-5-nitrobenzonitrile
PubChem CID22227856
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-cyclohexyloxy-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1OC1CCCCC1
InChIInChI=1S/C13H14N2O3/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-8,12H,1-5H2
InChIKeyMLTXGGBVFPELNB-UHFFFAOYSA-N
XLogP3.18
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.18
H-Bond Donors ≤ 50
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 2-cyclohexyloxy-5-nitrobenzonitrile 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

5-nitro-2-(oxetan-3-yloxy)benzonitrile
CID 86704472
2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
CID 115501565
[2-(bromomethyl)-4-nitrophenoxy]cycloheptane
CID 82928848
1-(2-cyclohexyloxy-5-nitrophenyl)-N-methylmethanamine
CID 43472649
2-(3-cyano-4-cyclohexyloxyphenyl)-4-(4-nitrophenyl)-1,3-thiazole-5-carboxylic acid
CID 73053328
2-cyclobutyloxy-N,N-dimethyl-5-nitroaniline
CID 170769157
N-(2-cyclohexyloxy-4-nitrophenyl)-1,1,1-trifluoromethanesulfonamide
CID 14771324
2-cyclopentyloxy-1-methoxy-4-(4-nitrophenyl)benzene
CID 18778842
N-(2-cyclohexyloxy-4-nitrophenyl)acetamide
CID 46830015
2-(cyclopropylamino)-4-nitrobenzonitrile
CID 171316320
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
N-[(2-cyclopentyloxy-5-nitrophenyl)methyl]ethanamine
CID 43472722

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-5-nitrobenzonitrile?
The IUPAC name of 2-cyclohexyloxy-5-nitrobenzonitrile (CID 22227856) is 2-cyclohexyloxy-5-nitrobenzonitrile.
What is the SMILES notation for 2-cyclohexyloxy-5-nitrobenzonitrile?
The canonical SMILES for 2-cyclohexyloxy-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1OC1CCCCC1.
What is the InChIKey of 2-cyclohexyloxy-5-nitrobenzonitrile?
The InChIKey is MLTXGGBVFPELNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-9-10-8-11(15(16)17)6-7-13(10)18-12-4-2-1-3-5-12/h6-8,12H,1-5H2.
What are the key properties of 2-cyclohexyloxy-5-nitrobenzonitrile?
2-cyclohexyloxy-5-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-5-nitrobenzonitrile is sourced from PubChem (CID 22227856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).