6-diazocyclohexa-1,3-diene-1-carboxylic acid

C7H6N2O2 — CID 19432318

IUPAC6-diazocyclohexa-1,3-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1CC=CC=C1C(=O)O
InChIInChI=1S/C7H6N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-3H,4H2,(H,10,11)
InChIKeyDQTOGUOVDADFSQ-UHFFFAOYSA-N
MW150.14 g/mol
LogP0.63
Rot. Bonds1

About 6-diazocyclohexa-1,3-diene-1-carboxylic acid

6-diazocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 19432318) has the molecular formula C7H6N2O2 and a molecular weight of 150.14 g/mol. Its IUPAC name is 6-diazocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-diazocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID19432318
Molecular FormulaC7H6N2O2
Molecular Weight150.14 g/mol
Exact Mass150.04
IUPAC Name6-diazocyclohexa-1,3-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1CC=CC=C1C(=O)O
InChIInChI=1S/C7H6N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-3H,4H2,(H,10,11)
InChIKeyDQTOGUOVDADFSQ-UHFFFAOYSA-N
XLogP0.63
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.14
LogP ≤ 50.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-diazocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-diazocyclohexa-1,3-diene-1-carboxylic acid (CID 19432318) is 6-diazocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-diazocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-diazocyclohexa-1,3-diene-1-carboxylic acid is [N-]=[N+]=C1CC=CC=C1C(=O)O.
What is the InChIKey of 6-diazocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is DQTOGUOVDADFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O2/c8-9-6-4-2-1-3-5(6)7(10)11/h1-3H,4H2,(H,10,11).
What are the key properties of 6-diazocyclohexa-1,3-diene-1-carboxylic acid?
6-diazocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 150.14 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 19432318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).