4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid

C14H13NO2 — CID 69412577

IUPAC4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(=Cc2ccccc2)C(C(=O)O)C=C1
InChIInChI=1S/C14H13NO2/c15-12-6-7-13(14(16)17)11(9-12)8-10-4-2-1-3-5-10/h1-9,13H,15H2,(H,16,17)
InChIKeyHPGWJZIZUHLJSL-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.18
Rot. Bonds2

About 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid

4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 69412577) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid
PubChem CID69412577
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1=CC(=Cc2ccccc2)C(C(=O)O)C=C1
InChIInChI=1S/C14H13NO2/c15-12-6-7-13(14(16)17)11(9-12)8-10-4-2-1-3-5-10/h1-9,13H,15H2,(H,16,17)
InChIKeyHPGWJZIZUHLJSL-UHFFFAOYSA-N
XLogP2.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid (CID 69412577) is 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid is NC1=CC(=Cc2ccccc2)C(C(=O)O)C=C1.
What is the InChIKey of 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HPGWJZIZUHLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c15-12-6-7-13(14(16)17)11(9-12)8-10-4-2-1-3-5-10/h1-9,13H,15H2,(H,16,17).
What are the key properties of 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid?
4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-benzylidenecyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 69412577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).