7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid

C9H11NO2 — CID 143307446

IUPAC7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCC1=CC=C(N)C(C(=O)O)=CC1
InChIInChI=1S/C9H11NO2/c1-6-2-4-7(9(11)12)8(10)5-3-6/h3-5H,2,10H2,1H3,(H,11,12)
InChIKeyFTZORDJRPNTPPS-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.19
Rot. Bonds1

About 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid

7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 143307446) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID143307446
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid
SMILESCC1=CC=C(N)C(C(=O)O)=CC1
InChIInChI=1S/C9H11NO2/c1-6-2-4-7(9(11)12)8(10)5-3-6/h3-5H,2,10H2,1H3,(H,11,12)
InChIKeyFTZORDJRPNTPPS-UHFFFAOYSA-N
XLogP1.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid (CID 143307446) is 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid is CC1=CC=C(N)C(C(=O)O)=CC1.
What is the InChIKey of 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is FTZORDJRPNTPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-2-4-7(9(11)12)8(10)5-3-6/h3-5H,2,10H2,1H3,(H,11,12).
What are the key properties of 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid?
7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 165.19 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-methylcyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 143307446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).