1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

C13H13NO2 — CID 56924481

IUPAC1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(C(=O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C13H13NO2/c14-13(12(15)16)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-8H,9,14H2,(H,15,16)
InChIKeyXZSIDDSJWUQAOH-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.81
Rot. Bonds2

About 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 56924481) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID56924481
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESNC1(C(=O)O)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C13H13NO2/c14-13(12(15)16)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-8H,9,14H2,(H,15,16)
InChIKeyXZSIDDSJWUQAOH-UHFFFAOYSA-N
XLogP1.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 56924481) is 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is NC1(C(=O)O)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XZSIDDSJWUQAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c14-13(12(15)16)8-6-11(7-9-13)10-4-2-1-3-5-10/h1-8H,9,14H2,(H,15,16).
What are the key properties of 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 215.25 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 56924481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).