(3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium

C7H5N2O3+ — CID 170835728

IUPAC(3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium
SMILESN=[N+]=C1C=C(C(=O)O)C=CC1=O
InChIInChI=1S/C7H4N2O3/c8-9-5-3-4(7(11)12)1-2-6(5)10/h1-3,8H/p+1
InChIKeyITTRBYGCGWWMSD-UHFFFAOYSA-O
MW165.13 g/mol
LogP-0.18
Rot. Bonds1

About (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium

(3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium (PubChem CID 170835728) has the molecular formula C7H5N2O3+ and a molecular weight of 165.13 g/mol. Its IUPAC name is (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium.

Molecular Properties

Compound Name(3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium
PubChem CID170835728
Molecular FormulaC7H5N2O3+
Molecular Weight165.13 g/mol
Exact Mass165.03
IUPAC Name(3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium
SMILESN=[N+]=C1C=C(C(=O)O)C=CC1=O
InChIInChI=1S/C7H4N2O3/c8-9-5-3-4(7(11)12)1-2-6(5)10/h1-3,8H/p+1
InChIKeyITTRBYGCGWWMSD-UHFFFAOYSA-O
XLogP-0.18
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.13
LogP ≤ 5-0.18
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-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium?
The IUPAC name of (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium (CID 170835728) is (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium.
What is the SMILES notation for (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium?
The canonical SMILES for (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium is N=[N+]=C1C=C(C(=O)O)C=CC1=O.
What is the InChIKey of (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium?
The InChIKey is ITTRBYGCGWWMSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H4N2O3/c8-9-5-3-4(7(11)12)1-2-6(5)10/h1-3,8H/p+1.
What are the key properties of (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium?
(3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium has a molecular weight of 165.13 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-6-oxocyclohexa-2,4-dien-1-ylidene)-iminoazanium is sourced from PubChem (CID 170835728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).