(2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal

C9H10N2O2 — CID 137123889

IUPAC(2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal
SMILESCC(C)=CC(=O)C(/C=C/C=O)=[N+]=[N-]
InChIInChI=1S/C9H10N2O2/c1-7(2)6-9(13)8(11-10)4-3-5-12/h3-6H,1-2H3/b4-3+
InChIKeyQTBPLUXKEQEMKZ-ONEGZZNKSA-N
MW178.19 g/mol
LogP0.95
Rot. Bonds4

About (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal

(2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal (PubChem CID 137123889) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal.

Molecular Properties

Compound Name(2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal
PubChem CID137123889
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal
SMILESCC(C)=CC(=O)C(/C=C/C=O)=[N+]=[N-]
InChIInChI=1S/C9H10N2O2/c1-7(2)6-9(13)8(11-10)4-3-5-12/h3-6H,1-2H3/b4-3+
InChIKeyQTBPLUXKEQEMKZ-ONEGZZNKSA-N
XLogP0.95
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal?
The IUPAC name of (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal (CID 137123889) is (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal.
What is the SMILES notation for (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal?
The canonical SMILES for (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal is CC(C)=CC(=O)C(/C=C/C=O)=[N+]=[N-].
What is the InChIKey of (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal?
The InChIKey is QTBPLUXKEQEMKZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-7(2)6-9(13)8(11-10)4-3-5-12/h3-6H,1-2H3/b4-3+.
What are the key properties of (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal?
(2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal has a molecular weight of 178.19 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-diazo-7-methyl-5-oxoocta-2,6-dienal is sourced from PubChem (CID 137123889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).