3-chloro-2-cycloheptyloxybenzonitrile

C14H16ClNO — CID 91061195

IUPAC3-chloro-2-cycloheptyloxybenzonitrile
SMILESN#Cc1cccc(Cl)c1OC1CCCCCC1
InChIInChI=1S/C14H16ClNO/c15-13-9-5-6-11(10-16)14(13)17-12-7-3-1-2-4-8-12/h5-6,9,12H,1-4,7-8H2
InChIKeyFNOSEYVRIUKFOG-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.31
Rot. Bonds2

About 3-chloro-2-cycloheptyloxybenzonitrile

3-chloro-2-cycloheptyloxybenzonitrile (PubChem CID 91061195) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-chloro-2-cycloheptyloxybenzonitrile.

Molecular Properties

Compound Name3-chloro-2-cycloheptyloxybenzonitrile
PubChem CID91061195
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-chloro-2-cycloheptyloxybenzonitrile
SMILESN#Cc1cccc(Cl)c1OC1CCCCCC1
InChIInChI=1S/C14H16ClNO/c15-13-9-5-6-11(10-16)14(13)17-12-7-3-1-2-4-8-12/h5-6,9,12H,1-4,7-8H2
InChIKeyFNOSEYVRIUKFOG-UHFFFAOYSA-N
XLogP4.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cycloheptyloxybenzonitrile?
The IUPAC name of 3-chloro-2-cycloheptyloxybenzonitrile (CID 91061195) is 3-chloro-2-cycloheptyloxybenzonitrile.
What is the SMILES notation for 3-chloro-2-cycloheptyloxybenzonitrile?
The canonical SMILES for 3-chloro-2-cycloheptyloxybenzonitrile is N#Cc1cccc(Cl)c1OC1CCCCCC1.
What is the InChIKey of 3-chloro-2-cycloheptyloxybenzonitrile?
The InChIKey is FNOSEYVRIUKFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-13-9-5-6-11(10-16)14(13)17-12-7-3-1-2-4-8-12/h5-6,9,12H,1-4,7-8H2.
What are the key properties of 3-chloro-2-cycloheptyloxybenzonitrile?
3-chloro-2-cycloheptyloxybenzonitrile has a molecular weight of 249.74 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cycloheptyloxybenzonitrile is sourced from PubChem (CID 91061195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).