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

C13H11NO2 — CID 139775290

IUPAC4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC/C(=N\c2ccccc2)C=C1
InChIInChI=1S/C13H11NO2/c15-13(16)10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-8H,9H2,(H,15,16)/b14-12-
InChIKeyOHJLJDKJBLSRDJ-OWBHPGMISA-N
MW213.24 g/mol
LogP2.73
Rot. Bonds2

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

4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 139775290) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID139775290
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC/C(=N\c2ccccc2)C=C1
InChIInChI=1S/C13H11NO2/c15-13(16)10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-8H,9H2,(H,15,16)/b14-12-
InChIKeyOHJLJDKJBLSRDJ-OWBHPGMISA-N
XLogP2.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
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-phenyliminocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid (CID 139775290) is 4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CC/C(=N\c2ccccc2)C=C1.
What is the InChIKey of 4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is OHJLJDKJBLSRDJ-OWBHPGMISA-N. The full InChI is InChI=1S/C13H11NO2/c15-13(16)10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-8H,9H2,(H,15,16)/b14-12-.
What are the key properties of 4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid?
4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 213.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyliminocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 139775290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).