2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid

C14H13NO2 — CID 123936713

IUPAC2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid
SMILESO=C(O)C1=CCC=C(C2=CC=CCC=C2)N=C1
InChIInChI=1S/C14H13NO2/c16-14(17)12-8-5-9-13(15-10-12)11-6-3-1-2-4-7-11/h1,3-4,6-10H,2,5H2,(H,16,17)
InChIKeyXNSSDPSKIMCWST-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.80
Rot. Bonds2

About 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid

2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid (PubChem CID 123936713) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid.

Molecular Properties

Compound Name2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid
PubChem CID123936713
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid
SMILESO=C(O)C1=CCC=C(C2=CC=CCC=C2)N=C1
InChIInChI=1S/C14H13NO2/c16-14(17)12-8-5-9-13(15-10-12)11-6-3-1-2-4-7-11/h1,3-4,6-10H,2,5H2,(H,16,17)
InChIKeyXNSSDPSKIMCWST-UHFFFAOYSA-N
XLogP2.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid?
The IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid (CID 123936713) is 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid.
What is the SMILES notation for 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid?
The canonical SMILES for 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid is O=C(O)C1=CCC=C(C2=CC=CCC=C2)N=C1.
What is the InChIKey of 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid?
The InChIKey is XNSSDPSKIMCWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-14(17)12-8-5-9-13(15-10-12)11-6-3-1-2-4-7-11/h1,3-4,6-10H,2,5H2,(H,16,17).
What are the key properties of 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid?
2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,6-trien-1-yl-4H-azepine-6-carboxylic acid is sourced from PubChem (CID 123936713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).