(2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate

C11H8N2O3 — CID 170835722

IUPAC(2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate
SMILESN=[N+]=C1C=C(/C=C/C=C/C(=O)[O-])C=CC1=O
InChIInChI=1S/C11H8N2O3/c12-13-9-7-8(5-6-10(9)14)3-1-2-4-11(15)16/h1-7,12H/b3-1+,4-2+
InChIKeyCFDKWAUEJMBGEX-ZPUQHVIOSA-N
MW216.20 g/mol
LogP-0.41
Rot. Bonds3

About (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate

(2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate (PubChem CID 170835722) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name(2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate
PubChem CID170835722
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name(2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate
SMILESN=[N+]=C1C=C(/C=C/C=C/C(=O)[O-])C=CC1=O
InChIInChI=1S/C11H8N2O3/c12-13-9-7-8(5-6-10(9)14)3-1-2-4-11(15)16/h1-7,12H/b3-1+,4-2+
InChIKeyCFDKWAUEJMBGEX-ZPUQHVIOSA-N
XLogP-0.41
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate?
The IUPAC name of (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate (CID 170835722) is (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate.
What is the SMILES notation for (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate?
The canonical SMILES for (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate is N=[N+]=C1C=C(/C=C/C=C/C(=O)[O-])C=CC1=O.
What is the InChIKey of (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate?
The InChIKey is CFDKWAUEJMBGEX-ZPUQHVIOSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-13-9-7-8(5-6-10(9)14)3-1-2-4-11(15)16/h1-7,12H/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate?
(2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate has a molecular weight of 216.20 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate is sourced from PubChem (CID 170835722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).