3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde

C7H5NO2 — CID 89387721

IUPAC3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde
SMILES[H]/N=C1\C=C(C=O)C=CC1=O
InChIInChI=1S/C7H5NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,8H/b8-6+
InChIKeyBPPUYAKCBXXIGS-SOFGYWHQSA-N
MW135.12 g/mol
LogP0.27
Rot. Bonds1

About 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde

3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 89387721) has the molecular formula C7H5NO2 and a molecular weight of 135.12 g/mol. Its IUPAC name is 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde
PubChem CID89387721
Molecular FormulaC7H5NO2
Molecular Weight135.12 g/mol
Exact Mass135.03
IUPAC Name3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde
SMILES[H]/N=C1\C=C(C=O)C=CC1=O
InChIInChI=1S/C7H5NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,8H/b8-6+
InChIKeyBPPUYAKCBXXIGS-SOFGYWHQSA-N
XLogP0.27
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde (CID 89387721) is 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde is [H]/N=C1\C=C(C=O)C=CC1=O.
What is the InChIKey of 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is BPPUYAKCBXXIGS-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H5NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,8H/b8-6+.
What are the key properties of 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde?
3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 135.12 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-oxocyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 89387721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).