6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde

C7H7NO2 — CID 130364401

IUPAC6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CCC1=NO
InChIInChI=1S/C7H7NO2/c9-5-6-3-1-2-4-7(6)8-10/h1-3,5,10H,4H2
InChIKeyKWQGMWJTCYHADQ-UHFFFAOYSA-N
MW137.14 g/mol
LogP0.90
Rot. Bonds1

About 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde

6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 130364401) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID130364401
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CCC1=NO
InChIInChI=1S/C7H7NO2/c9-5-6-3-1-2-4-7(6)8-10/h1-3,5,10H,4H2
InChIKeyKWQGMWJTCYHADQ-UHFFFAOYSA-N
XLogP0.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde (CID 130364401) is 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=CCC1=NO.
What is the InChIKey of 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is KWQGMWJTCYHADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2/c9-5-6-3-1-2-4-7(6)8-10/h1-3,5,10H,4H2.
What are the key properties of 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde?
6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 137.14 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyiminocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 130364401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).