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

C7H9NO2 — CID 22559986

IUPAC1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate
SMILESN#CC1(O)C=CC=CC1.O
InChIInChI=1S/C7H7NO.H2O/c8-6-7(9)4-2-1-3-5-7;/h1-4,9H,5H2;1H2
InChIKeyCJRQDVDFJSJAFF-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.07
Rot. Bonds

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

1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate (PubChem CID 22559986) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate.

Molecular Properties

Compound Name1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate
PubChem CID22559986
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate
SMILESN#CC1(O)C=CC=CC1.O
InChIInChI=1S/C7H7NO.H2O/c8-6-7(9)4-2-1-3-5-7;/h1-4,9H,5H2;1H2
InChIKeyCJRQDVDFJSJAFF-UHFFFAOYSA-N
XLogP-0.07
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.07
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;hydrate?
The IUPAC name of 1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate (CID 22559986) is 1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate.
What is the SMILES notation for 1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate?
The canonical SMILES for 1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate is N#CC1(O)C=CC=CC1.O.
What is the InChIKey of 1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate?
The InChIKey is CJRQDVDFJSJAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.H2O/c8-6-7(9)4-2-1-3-5-7;/h1-4,9H,5H2;1H2.
What are the key properties of 1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate?
1-hydroxycyclohexa-2,4-diene-1-carbonitrile;hydrate has a molecular weight of 139.15 g/mol, XLogP of -0.07, 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;hydrate is sourced from PubChem (CID 22559986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).