1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid

C14H15NO2 — CID 159281532

IUPAC1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid
SMILESC1=CC=CNC=C1.O=C(O)C1=CCC=CC=C1
InChIInChI=1S/C8H8O2.C6H7N/c9-8(10)7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1/h1-3,5-6H,4H2,(H,9,10);1-7H
InChIKeyKYZBBTUFPVCRBN-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.69
Rot. Bonds1

About 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid

1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 159281532) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID159281532
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid
SMILESC1=CC=CNC=C1.O=C(O)C1=CCC=CC=C1
InChIInChI=1S/C8H8O2.C6H7N/c9-8(10)7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1/h1-3,5-6H,4H2,(H,9,10);1-7H
InChIKeyKYZBBTUFPVCRBN-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid (CID 159281532) is 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid is C1=CC=CNC=C1.O=C(O)C1=CCC=CC=C1.
What is the InChIKey of 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is KYZBBTUFPVCRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C6H7N/c9-8(10)7-5-3-1-2-4-6-7;1-2-4-6-7-5-3-1/h1-3,5-6H,4H2,(H,9,10);1-7H.
What are the key properties of 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid?
1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 159281532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).