2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid

C14H13NO2 — CID 70499623

IUPAC2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=C(C(=O)O)C=CC(=Cc2ccccc2)C1
InChIInChI=1S/C14H13NO2/c15-13-9-11(6-7-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-8H,9,15H2,(H,16,17)
InChIKeyQJWWVATXZYUNTC-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.33
Rot. Bonds2

About 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid

2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 70499623) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid
PubChem CID70499623
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=C(C(=O)O)C=CC(=Cc2ccccc2)C1
InChIInChI=1S/C14H13NO2/c15-13-9-11(6-7-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-8H,9,15H2,(H,16,17)
InChIKeyQJWWVATXZYUNTC-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(Z)-3-amino-4-(2,4-difluorophenyl)but-2-enoic acid
CID 18441895
(Z)-3-amino-4-(4-fluorophenyl)but-2-enoic acid
CID 18441913
(Z)-3-amino-5-(4-fluorophenyl)pent-2-enoic acid
CID 18441917
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CID 66788314

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid (CID 70499623) is 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid is NC1=C(C(=O)O)C=CC(=Cc2ccccc2)C1.
What is the InChIKey of 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is QJWWVATXZYUNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c15-13-9-11(6-7-12(13)14(16)17)8-10-4-2-1-3-5-10/h1-8H,9,15H2,(H,16,17).
What are the key properties of 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid?
2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzylidenecyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 70499623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).