1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile

C7H7NO2 — CID 23435291

IUPAC1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(O)C=CC=CC1O
InChIInChI=1S/C7H7NO2/c8-5-7(10)4-2-1-3-6(7)9/h1-4,6,9-10H
InChIKeyPCQOGPFBEBXPFE-UHFFFAOYSA-N
MW137.14 g/mol
LogP-0.27
Rot. Bonds

About 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile

1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 23435291) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID23435291
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(O)C=CC=CC1O
InChIInChI=1S/C7H7NO2/c8-5-7(10)4-2-1-3-6(7)9/h1-4,6,9-10H
InChIKeyPCQOGPFBEBXPFE-UHFFFAOYSA-N
XLogP-0.27
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile (CID 23435291) is 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile is N#CC1(O)C=CC=CC1O.
What is the InChIKey of 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is PCQOGPFBEBXPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c8-5-7(10)4-2-1-3-6(7)9/h1-4,6,9-10H.
What are the key properties of 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile?
1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 137.14 g/mol, XLogP of -0.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 23435291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).