6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid

C10H12N2O2 — CID 105445983

IUPAC6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)CCNCC2
InChIInChI=1S/C10H12N2O2/c13-10(14)8-5-7-1-3-11-4-2-9(7)12-6-8/h5-6,11H,1-4H2,(H,13,14)
InChIKeyQXLICHJQHLYQKD-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.47
Rot. Bonds1

About 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid

6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 105445983) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID105445983
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)CCNCC2
InChIInChI=1S/C10H12N2O2/c13-10(14)8-5-7-1-3-11-4-2-9(7)12-6-8/h5-6,11H,1-4H2,(H,13,14)
InChIKeyQXLICHJQHLYQKD-UHFFFAOYSA-N
XLogP0.47
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid (CID 105445983) is 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cnc2c(c1)CCNCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is QXLICHJQHLYQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c13-10(14)8-5-7-1-3-11-4-2-9(7)12-6-8/h5-6,11H,1-4H2,(H,13,14).
What are the key properties of 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid?
6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 192.22 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 105445983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).