(2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide

C9H12N2O2 — CID 89186759

IUPAC(2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide
SMILESC=C(/C=C\C=C/C)NC(=O)/C=N/O
InChIInChI=1S/C9H12N2O2/c1-3-4-5-6-8(2)11-9(12)7-10-13/h3-7,13H,2H2,1H3,(H,11,12)/b4-3-,6-5-,10-7+
InChIKeyKTHPIRWJSLZRBL-PZOXCDAASA-N
MW180.21 g/mol
LogP1.21
Rot. Bonds4

About (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide

(2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide (PubChem CID 89186759) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide.

Molecular Properties

Compound Name(2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide
PubChem CID89186759
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name(2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide
SMILESC=C(/C=C\C=C/C)NC(=O)/C=N/O
InChIInChI=1S/C9H12N2O2/c1-3-4-5-6-8(2)11-9(12)7-10-13/h3-7,13H,2H2,1H3,(H,11,12)/b4-3-,6-5-,10-7+
InChIKeyKTHPIRWJSLZRBL-PZOXCDAASA-N
XLogP1.21
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
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 (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide?
The IUPAC name of (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide (CID 89186759) is (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide.
What is the SMILES notation for (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide?
The canonical SMILES for (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide is C=C(/C=C\C=C/C)NC(=O)/C=N/O.
What is the InChIKey of (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide?
The InChIKey is KTHPIRWJSLZRBL-PZOXCDAASA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-5-6-8(2)11-9(12)7-10-13/h3-7,13H,2H2,1H3,(H,11,12)/b4-3-,6-5-,10-7+.
What are the key properties of (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide?
(2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide has a molecular weight of 180.21 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2-hydroxyiminoacetamide is sourced from PubChem (CID 89186759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).