(2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile

C7H8N2O — CID 88943310

IUPAC(2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile
SMILESC=C/C=C(C)/C(C#N)=N/O
InChIInChI=1S/C7H8N2O/c1-3-4-6(2)7(5-8)9-10/h3-4,10H,1H2,2H3/b6-4+,9-7+
InChIKeyQNIJONYVKHRKIN-ADIUVMHLSA-N
MW136.15 g/mol
LogP1.47
Rot. Bonds2

About (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile

(2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile (PubChem CID 88943310) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile
PubChem CID88943310
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name(2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile
SMILESC=C/C=C(C)/C(C#N)=N/O
InChIInChI=1S/C7H8N2O/c1-3-4-6(2)7(5-8)9-10/h3-4,10H,1H2,2H3/b6-4+,9-7+
InChIKeyQNIJONYVKHRKIN-ADIUVMHLSA-N
XLogP1.47
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile?
The IUPAC name of (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile (CID 88943310) is (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile.
What is the SMILES notation for (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile?
The canonical SMILES for (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile is C=C/C=C(C)/C(C#N)=N/O.
What is the InChIKey of (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile?
The InChIKey is QNIJONYVKHRKIN-ADIUVMHLSA-N. The full InChI is InChI=1S/C7H8N2O/c1-3-4-6(2)7(5-8)9-10/h3-4,10H,1H2,2H3/b6-4+,9-7+.
What are the key properties of (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile?
(2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile has a molecular weight of 136.15 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2-hydroxyimino-3-methylhexa-3,5-dienenitrile is sourced from PubChem (CID 88943310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).