2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile

C15H18ClNO — CID 43292618

IUPAC2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile
SMILESCc1cc(OC2CCCCCC2C#N)ccc1Cl
InChIInChI=1S/C15H18ClNO/c1-11-9-13(7-8-14(11)16)18-15-6-4-2-3-5-12(15)10-17/h7-9,12,15H,2-6H2,1H3
InChIKeyUDQXSFQRGNKGBV-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.50
Rot. Bonds2

About 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile

2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile (PubChem CID 43292618) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile
PubChem CID43292618
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile
SMILESCc1cc(OC2CCCCCC2C#N)ccc1Cl
InChIInChI=1S/C15H18ClNO/c1-11-9-13(7-8-14(11)16)18-15-6-4-2-3-5-12(15)10-17/h7-9,12,15H,2-6H2,1H3
InChIKeyUDQXSFQRGNKGBV-UHFFFAOYSA-N
XLogP4.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile
CID 43589877
2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile
CID 43292403
2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile
CID 43292539
2-(2-chlorophenoxy)cyclohexane-1-carbonitrile
CID 43292272
3-(2-cyanocyclopentyl)oxybenzonitrile
CID 43292493
2-(4-chloro-3-ethylphenoxy)-4-ethylcyclohexane-1-carbonitrile
CID 43292922
2-(3,4-dimethylphenoxy)-4-ethylcyclohexane-1-carbonitrile
CID 43292301
2-(2-bromo-4-methylphenoxy)cyclohexane-1-carbonitrile
CID 43292647
3-(4-chloro-3-methylphenoxy)-2-methoxycyclobutan-1-amine
CID 104674523
2-(3,4-dimethylphenoxy)-4-propylcyclohexane-1-carbonitrile
CID 43292305
2-chloro-5-cyclohexyloxybenzonitrile
CID 144584681
2-(4-pyridin-2-ylphenoxy)cyclohexane-1-carbonitrile
CID 117051671

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile (CID 43292618) is 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile is Cc1cc(OC2CCCCCC2C#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile?
The InChIKey is UDQXSFQRGNKGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-11-9-13(7-8-14(11)16)18-15-6-4-2-3-5-12(15)10-17/h7-9,12,15H,2-6H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile?
2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile has a molecular weight of 263.77 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile is sourced from PubChem (CID 43292618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).