(2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile

C9H8N2O2 — CID 122417655

IUPAC(2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile
SMILESC=C/C=C\C(=C)C(=O)/C(C#N)=N/O
InChIInChI=1S/C9H8N2O2/c1-3-4-5-7(2)9(12)8(6-10)11-13/h3-5,13H,1-2H2/b5-4-,11-8+
InChIKeyVUQQYKVSGJEMRZ-LGXSBLIVSA-N
MW176.17 g/mol
LogP1.21
Rot. Bonds4

About (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile

(2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile (PubChem CID 122417655) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile.

Molecular Properties

Compound Name(2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile
PubChem CID122417655
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile
SMILESC=C/C=C\C(=C)C(=O)/C(C#N)=N/O
InChIInChI=1S/C9H8N2O2/c1-3-4-5-7(2)9(12)8(6-10)11-13/h3-5,13H,1-2H2/b5-4-,11-8+
InChIKeyVUQQYKVSGJEMRZ-LGXSBLIVSA-N
XLogP1.21
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile?
The IUPAC name of (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile (CID 122417655) is (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile.
What is the SMILES notation for (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile?
The canonical SMILES for (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile is C=C/C=C\C(=C)C(=O)/C(C#N)=N/O.
What is the InChIKey of (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile?
The InChIKey is VUQQYKVSGJEMRZ-LGXSBLIVSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-3-4-5-7(2)9(12)8(6-10)11-13/h3-5,13H,1-2H2/b5-4-,11-8+.
What are the key properties of (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile?
(2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile has a molecular weight of 176.17 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-hydroxyimino-4-methylidene-3-oxoocta-5,7-dienenitrile is sourced from PubChem (CID 122417655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).