[3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium

C11H9N2O3+ — CID 170835723

IUPAC[3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
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/p+1/b3-1+,4-2+
InChIKeyCFDKWAUEJMBGEX-ZPUQHVIOSA-O
MW217.20 g/mol
LogP0.93
Rot. Bonds3

About [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium

[3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium (PubChem CID 170835723) has the molecular formula C11H9N2O3+ and a molecular weight of 217.20 g/mol. Its IUPAC name is [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium.

Molecular Properties

Compound Name[3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
PubChem CID170835723
Molecular FormulaC11H9N2O3+
Molecular Weight217.20 g/mol
Exact Mass217.06
IUPAC Name[3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
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/p+1/b3-1+,4-2+
InChIKeyCFDKWAUEJMBGEX-ZPUQHVIOSA-O
XLogP0.93
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium?
The IUPAC name of [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium (CID 170835723) is [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium.
What is the SMILES notation for [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium?
The canonical SMILES for [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium is N=[N+]=C1C=C(/C=C/C=C/C(=O)O)C=CC1=O.
What is the InChIKey of [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium?
The InChIKey is CFDKWAUEJMBGEX-ZPUQHVIOSA-O. 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/p+1/b3-1+,4-2+.
What are the key properties of [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium?
[3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium has a molecular weight of 217.20 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium is sourced from PubChem (CID 170835723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).