1-hydroxycyclohexa-2,4-diene-1-carbonitrile

C7H7NO — CID 22559987

IUPAC1-hydroxycyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(O)C=CC=CC1
InChIInChI=1S/C7H7NO/c8-6-7(9)4-2-1-3-5-7/h1-4,9H,5H2
InChIKeyBTUUFOWEEBOXDB-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.76
Rot. Bonds

About 1-hydroxycyclohexa-2,4-diene-1-carbonitrile

1-hydroxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 22559987) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 1-hydroxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-hydroxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID22559987
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name1-hydroxycyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(O)C=CC=CC1
InChIInChI=1S/C7H7NO/c8-6-7(9)4-2-1-3-5-7/h1-4,9H,5H2
InChIKeyBTUUFOWEEBOXDB-UHFFFAOYSA-N
XLogP0.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-hydroxycyclohexa-2,4-diene-1-carbonitrile (CID 22559987) is 1-hydroxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-hydroxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-hydroxycyclohexa-2,4-diene-1-carbonitrile is N#CC1(O)C=CC=CC1.
What is the InChIKey of 1-hydroxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is BTUUFOWEEBOXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c8-6-7(9)4-2-1-3-5-7/h1-4,9H,5H2.
What are the key properties of 1-hydroxycyclohexa-2,4-diene-1-carbonitrile?
1-hydroxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 22559987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).