2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile

C15H17NO — CID 15665623

IUPAC2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile
SMILESN#CC1=C(c2ccc(CO)cc2)CCCCC1
InChIInChI=1S/C15H17NO/c16-10-14-4-2-1-3-5-15(14)13-8-6-12(11-17)7-9-13/h6-9,17H,1-5,11H2
InChIKeyVLIPSYYUKFDGIE-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.42
Rot. Bonds2

About 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile

2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile (PubChem CID 15665623) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile
PubChem CID15665623
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile
SMILESN#CC1=C(c2ccc(CO)cc2)CCCCC1
InChIInChI=1S/C15H17NO/c16-10-14-4-2-1-3-5-15(14)13-8-6-12(11-17)7-9-13/h6-9,17H,1-5,11H2
InChIKeyVLIPSYYUKFDGIE-UHFFFAOYSA-N
XLogP3.42
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile?
The IUPAC name of 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile (CID 15665623) is 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile?
The canonical SMILES for 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile is N#CC1=C(c2ccc(CO)cc2)CCCCC1.
What is the InChIKey of 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile?
The InChIKey is VLIPSYYUKFDGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c16-10-14-4-2-1-3-5-15(14)13-8-6-12(11-17)7-9-13/h6-9,17H,1-5,11H2.
What are the key properties of 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile?
2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenyl]cycloheptene-1-carbonitrile is sourced from PubChem (CID 15665623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).