6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid

C10H13NO2 — CID 82409594

IUPAC6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESO=C(O)c1ccc2n1CCCCC2
InChIInChI=1S/C10H13NO2/c12-10(13)9-6-5-8-4-2-1-3-7-11(8)9/h5-6H,1-4,7H2,(H,12,13)
InChIKeyXUPCCDGZQSKOIX-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.91
Rot. Bonds1

About 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid

6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid (PubChem CID 82409594) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid
PubChem CID82409594
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid
SMILESO=C(O)c1ccc2n1CCCCC2
InChIInChI=1S/C10H13NO2/c12-10(13)9-6-5-8-4-2-1-3-7-11(8)9/h5-6H,1-4,7H2,(H,12,13)
InChIKeyXUPCCDGZQSKOIX-UHFFFAOYSA-N
XLogP1.91
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid?
The IUPAC name of 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid (CID 82409594) is 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid is O=C(O)c1ccc2n1CCCCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid?
The InChIKey is XUPCCDGZQSKOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10(13)9-6-5-8-4-2-1-3-7-11(8)9/h5-6H,1-4,7H2,(H,12,13).
What are the key properties of 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid?
6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 82409594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).