(6E)-2-diazonona-6,8-dien-3-one

C9H12N2O — CID 137202614

IUPAC(6E)-2-diazonona-6,8-dien-3-one
SMILESC=C/C=C/CCC(=O)C(C)=[N+]=[N-]
InChIInChI=1S/C9H12N2O/c1-3-4-5-6-7-9(12)8(2)11-10/h3-5H,1,6-7H2,2H3/b5-4+
InChIKeyCUKILKNVUNFTDQ-SNAWJCMRSA-N
MW164.21 g/mol
LogP1.77
Rot. Bonds5

About (6E)-2-diazonona-6,8-dien-3-one

(6E)-2-diazonona-6,8-dien-3-one (PubChem CID 137202614) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (6E)-2-diazonona-6,8-dien-3-one.

Molecular Properties

Compound Name(6E)-2-diazonona-6,8-dien-3-one
PubChem CID137202614
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(6E)-2-diazonona-6,8-dien-3-one
SMILESC=C/C=C/CCC(=O)C(C)=[N+]=[N-]
InChIInChI=1S/C9H12N2O/c1-3-4-5-6-7-9(12)8(2)11-10/h3-5H,1,6-7H2,2H3/b5-4+
InChIKeyCUKILKNVUNFTDQ-SNAWJCMRSA-N
XLogP1.77
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-diazonona-6,8-dien-3-one?
The IUPAC name of (6E)-2-diazonona-6,8-dien-3-one (CID 137202614) is (6E)-2-diazonona-6,8-dien-3-one.
What is the SMILES notation for (6E)-2-diazonona-6,8-dien-3-one?
The canonical SMILES for (6E)-2-diazonona-6,8-dien-3-one is C=C/C=C/CCC(=O)C(C)=[N+]=[N-].
What is the InChIKey of (6E)-2-diazonona-6,8-dien-3-one?
The InChIKey is CUKILKNVUNFTDQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H12N2O/c1-3-4-5-6-7-9(12)8(2)11-10/h3-5H,1,6-7H2,2H3/b5-4+.
What are the key properties of (6E)-2-diazonona-6,8-dien-3-one?
(6E)-2-diazonona-6,8-dien-3-one has a molecular weight of 164.21 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-diazonona-6,8-dien-3-one is sourced from PubChem (CID 137202614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).