3-diazocyclopenta-1,4-diene-1-carboxylic acid

C6H4N2O2 — CID 137207440

IUPAC3-diazocyclopenta-1,4-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1C=CC(C(=O)O)=C1
InChIInChI=1S/C6H4N2O2/c7-8-5-2-1-4(3-5)6(9)10/h1-3H,(H,9,10)
InChIKeySUALWBKTSCCCRP-UHFFFAOYSA-N
MW136.11 g/mol
LogP0.24
Rot. Bonds1

About 3-diazocyclopenta-1,4-diene-1-carboxylic acid

3-diazocyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 137207440) has the molecular formula C6H4N2O2 and a molecular weight of 136.11 g/mol. Its IUPAC name is 3-diazocyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-diazocyclopenta-1,4-diene-1-carboxylic acid
PubChem CID137207440
Molecular FormulaC6H4N2O2
Molecular Weight136.11 g/mol
Exact Mass136.03
IUPAC Name3-diazocyclopenta-1,4-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1C=CC(C(=O)O)=C1
InChIInChI=1S/C6H4N2O2/c7-8-5-2-1-4(3-5)6(9)10/h1-3H,(H,9,10)
InChIKeySUALWBKTSCCCRP-UHFFFAOYSA-N
XLogP0.24
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.11
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-diazocyclopenta-1,4-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-diazocyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of 3-diazocyclopenta-1,4-diene-1-carboxylic acid (CID 137207440) is 3-diazocyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-diazocyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for 3-diazocyclopenta-1,4-diene-1-carboxylic acid is [N-]=[N+]=C1C=CC(C(=O)O)=C1.
What is the InChIKey of 3-diazocyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is SUALWBKTSCCCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O2/c7-8-5-2-1-4(3-5)6(9)10/h1-3H,(H,9,10).
What are the key properties of 3-diazocyclopenta-1,4-diene-1-carboxylic acid?
3-diazocyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 136.11 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazocyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 137207440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).