2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid

C7H11NO2 — CID 54532813

IUPAC2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid
SMILESO=C(O)C1=CCCNCC1
InChIInChI=1S/C7H11NO2/c9-7(10)6-2-1-4-8-5-3-6/h2,8H,1,3-5H2,(H,9,10)
InChIKeyYXSFJEQZBBZJMD-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.38
Rot. Bonds1

About 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid

2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid (PubChem CID 54532813) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid.

Molecular Properties

Compound Name2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid
PubChem CID54532813
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid
SMILESO=C(O)C1=CCCNCC1
InChIInChI=1S/C7H11NO2/c9-7(10)6-2-1-4-8-5-3-6/h2,8H,1,3-5H2,(H,9,10)
InChIKeyYXSFJEQZBBZJMD-UHFFFAOYSA-N
XLogP0.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid?
The IUPAC name of 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid (CID 54532813) is 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid.
What is the SMILES notation for 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid?
The canonical SMILES for 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid is O=C(O)C1=CCCNCC1.
What is the InChIKey of 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid?
The InChIKey is YXSFJEQZBBZJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c9-7(10)6-2-1-4-8-5-3-6/h2,8H,1,3-5H2,(H,9,10).
What are the key properties of 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid?
2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid has a molecular weight of 141.17 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahydro-1H-azepine-4-carboxylic acid is sourced from PubChem (CID 54532813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).