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

C8H7NO — CID 143900904

IUPAC4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde
SMILES[H]/N=C1\C=CC(C=O)=CC1=C
InChIInChI=1S/C8H7NO/c1-6-4-7(5-10)2-3-8(6)9/h2-5,9H,1H2/b9-8+
InChIKeySCZUYHNOFNUBEO-CMDGGOBGSA-N
MW133.15 g/mol
LogP1.26
Rot. Bonds1

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

4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 143900904) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde
PubChem CID143900904
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde
SMILES[H]/N=C1\C=CC(C=O)=CC1=C
InChIInChI=1S/C8H7NO/c1-6-4-7(5-10)2-3-8(6)9/h2-5,9H,1H2/b9-8+
InChIKeySCZUYHNOFNUBEO-CMDGGOBGSA-N
XLogP1.26
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde (CID 143900904) is 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde is [H]/N=C1\C=CC(C=O)=CC1=C.
What is the InChIKey of 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is SCZUYHNOFNUBEO-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H7NO/c1-6-4-7(5-10)2-3-8(6)9/h2-5,9H,1H2/b9-8+.
What are the key properties of 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde?
4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 133.15 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-3-methylidenecyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 143900904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).