4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile

C8H7NO — CID 142917197

IUPAC4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#CC1=CC=C(O)C=CC1
InChIInChI=1S/C8H7NO/c9-6-7-2-1-3-8(10)5-4-7/h1,3-5,10H,2H2
InChIKeyDQLOZAPEMCGBEZ-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.84
Rot. Bonds

About 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile

4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile (PubChem CID 142917197) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile
PubChem CID142917197
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile
SMILESN#CC1=CC=C(O)C=CC1
InChIInChI=1S/C8H7NO/c9-6-7-2-1-3-8(10)5-4-7/h1,3-5,10H,2H2
InChIKeyDQLOZAPEMCGBEZ-UHFFFAOYSA-N
XLogP1.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Fluoro-6-hydroxy-4-methylidenecyclohexa-1,5-diene-1-carbonitrile
CID 163467942
2-Hydroxy-5-methylcyclohepta-1,3,6-triene-1-carbonitrile
CID 68324994
(3E,5Z)-7-hydroxy-3-methylocta-3,5,7-trienenitrile
CID 89101945
(3Z)-5-hydroxy-2-methylidenehepta-3,5,6-trienenitrile
CID 118928177
(3Z)-5-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 126723082
(3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile
CID 129143970
(3Z,7Z)-9-hydroxy-2,5,6-trimethylidenedeca-3,7,9-trienenitrile
CID 134242142
(3Z)-5-hydroxy-6-methyl-2-propan-2-ylidenehepta-3,5-dienenitrile
CID 134372053
(3Z,5E)-5-(5-hydroxycyclohepta-1,4,6-trien-1-yl)-2-methylidenehepta-3,5-dienenitrile
CID 141816605
(2E,3Z,7Z)-2-ethylidene-9-hydroxy-5,6-dimethylidenedeca-3,7,9-trienenitrile
CID 141816606
(4E,6Z)-5-hydroxy-3-methylcycloocta-1,4,6-triene-1-carbonitrile;propane
CID 141850315
(2Z,4Z)-3-hydroxy-2-methylhepta-2,4-dienenitrile
CID 142283446

Frequently Asked Questions

What is the IUPAC name of 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile?
The IUPAC name of 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile (CID 142917197) is 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile.
What is the SMILES notation for 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile?
The canonical SMILES for 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile is N#CC1=CC=C(O)C=CC1.
What is the InChIKey of 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile?
The InChIKey is DQLOZAPEMCGBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c9-6-7-2-1-3-8(10)5-4-7/h1,3-5,10H,2H2.
What are the key properties of 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile?
4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile has a molecular weight of 133.15 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxycyclohepta-1,3,5-triene-1-carbonitrile is sourced from PubChem (CID 142917197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).