5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde

C9H10N2O2 — CID 82410114

IUPAC5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde
SMILESO=Cc1cc2c([nH]1)CCCC(=O)N2
InChIInChI=1S/C9H10N2O2/c12-5-6-4-8-7(10-6)2-1-3-9(13)11-8/h4-5,10H,1-3H2,(H,11,13)
InChIKeyQZTJNUYOSDUDGY-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.10
Rot. Bonds1

About 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde

5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde (PubChem CID 82410114) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde.

Molecular Properties

Compound Name5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde
PubChem CID82410114
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde
SMILESO=Cc1cc2c([nH]1)CCCC(=O)N2
InChIInChI=1S/C9H10N2O2/c12-5-6-4-8-7(10-6)2-1-3-9(13)11-8/h4-5,10H,1-3H2,(H,11,13)
InChIKeyQZTJNUYOSDUDGY-UHFFFAOYSA-N
XLogP1.10
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde?
The IUPAC name of 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde (CID 82410114) is 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde.
What is the SMILES notation for 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde?
The canonical SMILES for 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde is O=Cc1cc2c([nH]1)CCCC(=O)N2.
What is the InChIKey of 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde?
The InChIKey is QZTJNUYOSDUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-5-6-4-8-7(10-6)2-1-3-9(13)11-8/h4-5,10H,1-3H2,(H,11,13).
What are the key properties of 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde?
5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-b]azepine-2-carbaldehyde is sourced from PubChem (CID 82410114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).