2-hydroxycyclohexa-1,3-diene-1-carbonitrile

C7H7NO — CID 144789069

IUPAC2-hydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(O)C=CCC1
InChIInChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h2,4,9H,1,3H2
InChIKeyKEGGXWDJCCBYSA-UHFFFAOYSA-N
MW121.14 g/mol
LogP1.67
Rot. Bonds

About 2-hydroxycyclohexa-1,3-diene-1-carbonitrile

2-hydroxycyclohexa-1,3-diene-1-carbonitrile (PubChem CID 144789069) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-hydroxycyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name2-hydroxycyclohexa-1,3-diene-1-carbonitrile
PubChem CID144789069
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name2-hydroxycyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=C(O)C=CCC1
InChIInChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h2,4,9H,1,3H2
InChIKeyKEGGXWDJCCBYSA-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 2-hydroxycyclohexa-1,3-diene-1-carbonitrile (CID 144789069) is 2-hydroxycyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 2-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 2-hydroxycyclohexa-1,3-diene-1-carbonitrile is N#CC1=C(O)C=CCC1.
What is the InChIKey of 2-hydroxycyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is KEGGXWDJCCBYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO/c8-5-6-3-1-2-4-7(6)9/h2,4,9H,1,3H2.
What are the key properties of 2-hydroxycyclohexa-1,3-diene-1-carbonitrile?
2-hydroxycyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxycyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 144789069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).