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

C9H7N2O3+ — CID 170835726

IUPAC[3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
SMILESN=[N+]=C1C=C(/C=C/C(=O)O)C=CC1=O
InChIInChI=1S/C9H6N2O3/c10-11-7-5-6(1-3-8(7)12)2-4-9(13)14/h1-5,10H/p+1/b4-2+
InChIKeyHIPZKJMIBCPNSL-DUXPYHPUSA-O
MW191.17 g/mol
LogP0.37
Rot. Bonds2

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

[3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium (PubChem CID 170835726) has the molecular formula C9H7N2O3+ and a molecular weight of 191.17 g/mol. Its IUPAC name is [3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium.

Molecular Properties

Compound Name[3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
PubChem CID170835726
Molecular FormulaC9H7N2O3+
Molecular Weight191.17 g/mol
Exact Mass191.05
IUPAC Name[3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
SMILESN=[N+]=C1C=C(/C=C/C(=O)O)C=CC1=O
InChIInChI=1S/C9H6N2O3/c10-11-7-5-6(1-3-8(7)12)2-4-9(13)14/h1-5,10H/p+1/b4-2+
InChIKeyHIPZKJMIBCPNSL-DUXPYHPUSA-O
XLogP0.37
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 50.37
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-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium?
The IUPAC name of [3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium (CID 170835726) is [3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium.
What is the SMILES notation for [3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium?
The canonical SMILES for [3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium is N=[N+]=C1C=C(/C=C/C(=O)O)C=CC1=O.
What is the InChIKey of [3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium?
The InChIKey is HIPZKJMIBCPNSL-DUXPYHPUSA-O. The full InChI is InChI=1S/C9H6N2O3/c10-11-7-5-6(1-3-8(7)12)2-4-9(13)14/h1-5,10H/p+1/b4-2+.
What are the key properties of [3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium?
[3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium has a molecular weight of 191.17 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium is sourced from PubChem (CID 170835726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).