4-iminocyclohexa-1,5-diene-1-carboxylic acid

C7H7NO2 — CID 89037446

IUPAC4-iminocyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1/C=CC(C(=O)O)=CC1
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-3,8H,4H2,(H,9,10)/b8-6-
InChIKeyGEMXECVYQGNVMW-VURMDHGXSA-N
MW137.14 g/mol
LogP0.98
Rot. Bonds1

About 4-iminocyclohexa-1,5-diene-1-carboxylic acid

4-iminocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 89037446) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is 4-iminocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-iminocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID89037446
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name4-iminocyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1/C=CC(C(=O)O)=CC1
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-3,8H,4H2,(H,9,10)/b8-6-
InChIKeyGEMXECVYQGNVMW-VURMDHGXSA-N
XLogP0.98
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iminocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-iminocyclohexa-1,5-diene-1-carboxylic acid (CID 89037446) is 4-iminocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-iminocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-iminocyclohexa-1,5-diene-1-carboxylic acid is [H]/N=C1/C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-iminocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is GEMXECVYQGNVMW-VURMDHGXSA-N. The full InChI is InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-3,8H,4H2,(H,9,10)/b8-6-.
What are the key properties of 4-iminocyclohexa-1,5-diene-1-carboxylic acid?
4-iminocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 137.14 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 89037446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).