2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile

C15H18N2O3 — CID 115501565

IUPAC2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
SMILESCC1CCC(Oc2ccc([N+](=O)[O-])cc2C#N)CC1C
InChIInChI=1S/C15H18N2O3/c1-10-3-5-14(7-11(10)2)20-15-6-4-13(17(18)19)8-12(15)9-16/h4,6,8,10-11,14H,3,5,7H2,1-2H3
InChIKeyLPFUZHGAUOOXNB-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.67
Rot. Bonds3

About 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile

2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile (PubChem CID 115501565) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
PubChem CID115501565
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
SMILESCC1CCC(Oc2ccc([N+](=O)[O-])cc2C#N)CC1C
InChIInChI=1S/C15H18N2O3/c1-10-3-5-14(7-11(10)2)20-15-6-4-13(17(18)19)8-12(15)9-16/h4,6,8,10-11,14H,3,5,7H2,1-2H3
InChIKeyLPFUZHGAUOOXNB-UHFFFAOYSA-N
XLogP3.67
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile (CID 115501565) is 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile is CC1CCC(Oc2ccc([N+](=O)[O-])cc2C#N)CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile?
The InChIKey is LPFUZHGAUOOXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-3-5-14(7-11(10)2)20-15-6-4-13(17(18)19)8-12(15)9-16/h4,6,8,10-11,14H,3,5,7H2,1-2H3.
What are the key properties of 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile?
2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile is sourced from PubChem (CID 115501565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).