6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid

C14H15NO2 — CID 70448919

IUPAC6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=CC(C(=O)O)(c2ccccc2)C1N
InChIInChI=1S/C14H15NO2/c1-10-6-5-9-14(12(10)15,13(16)17)11-7-3-2-4-8-11/h2-9,12H,15H2,1H3,(H,16,17)
InChIKeyJJMLSFZCDFNEAP-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.85
Rot. Bonds2

About 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid

6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70448919) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70448919
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CC=CC(C(=O)O)(c2ccccc2)C1N
InChIInChI=1S/C14H15NO2/c1-10-6-5-9-14(12(10)15,13(16)17)11-7-3-2-4-8-11/h2-9,12H,15H2,1H3,(H,16,17)
InChIKeyJJMLSFZCDFNEAP-UHFFFAOYSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 70448919) is 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid is CC1=CC=CC(C(=O)O)(c2ccccc2)C1N.
What is the InChIKey of 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is JJMLSFZCDFNEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-6-5-9-14(12(10)15,13(16)17)11-7-3-2-4-8-11/h2-9,12H,15H2,1H3,(H,16,17).
What are the key properties of 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid?
6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-1-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70448919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).