(1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium

C12H16N3O+ — CID 125476397

IUPAC(1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium
SMILESC=C/C(C)=C(\C)CCC/C(O)=C(\C#N)[N+]#N
InChIInChI=1S/C12H15N3O/c1-4-9(2)10(3)6-5-7-12(16)11(8-13)15-14/h4H,1,5-7H2,2-3H3/p+1/b10-9+,12-11-
InChIKeyANZPREPPFPLCRS-PVHUKWJHSA-O
MW218.28 g/mol
LogP3.83
Rot. Bonds5

About (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium

(1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium (PubChem CID 125476397) has the molecular formula C12H16N3O+ and a molecular weight of 218.28 g/mol. Its IUPAC name is (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium.

Molecular Properties

Compound Name(1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium
PubChem CID125476397
Molecular FormulaC12H16N3O+
Molecular Weight218.28 g/mol
Exact Mass218.13
IUPAC Name(1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium
SMILESC=C/C(C)=C(\C)CCC/C(O)=C(\C#N)[N+]#N
InChIInChI=1S/C12H15N3O/c1-4-9(2)10(3)6-5-7-12(16)11(8-13)15-14/h4H,1,5-7H2,2-3H3/p+1/b10-9+,12-11-
InChIKeyANZPREPPFPLCRS-PVHUKWJHSA-O
XLogP3.83
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium?
The IUPAC name of (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium (CID 125476397) is (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium.
What is the SMILES notation for (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium?
The canonical SMILES for (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium is C=C/C(C)=C(\C)CCC/C(O)=C(\C#N)[N+]#N.
What is the InChIKey of (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium?
The InChIKey is ANZPREPPFPLCRS-PVHUKWJHSA-O. The full InChI is InChI=1S/C12H15N3O/c1-4-9(2)10(3)6-5-7-12(16)11(8-13)15-14/h4H,1,5-7H2,2-3H3/p+1/b10-9+,12-11-.
What are the key properties of (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium?
(1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium has a molecular weight of 218.28 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6E)-1-cyano-2-hydroxy-6,7-dimethylnona-1,6,8-triene-1-diazonium is sourced from PubChem (CID 125476397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).