2H-cyclohepta[b]pyrrole-1-carbaldehyde

C10H9NO — CID 141147810

IUPAC2H-cyclohepta[b]pyrrole-1-carbaldehyde
SMILESO=CN1CC=C2C=CC=CC=C21
InChIInChI=1S/C10H9NO/c12-8-11-7-6-9-4-2-1-3-5-10(9)11/h1-6,8H,7H2
InChIKeyWMQOFULXJPKTNI-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.39
Rot. Bonds1

About 2H-cyclohepta[b]pyrrole-1-carbaldehyde

2H-cyclohepta[b]pyrrole-1-carbaldehyde (PubChem CID 141147810) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 2H-cyclohepta[b]pyrrole-1-carbaldehyde.

Molecular Properties

Compound Name2H-cyclohepta[b]pyrrole-1-carbaldehyde
PubChem CID141147810
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name2H-cyclohepta[b]pyrrole-1-carbaldehyde
SMILESO=CN1CC=C2C=CC=CC=C21
InChIInChI=1S/C10H9NO/c12-8-11-7-6-9-4-2-1-3-5-10(9)11/h1-6,8H,7H2
InChIKeyWMQOFULXJPKTNI-UHFFFAOYSA-N
XLogP1.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-cyclohepta[b]pyrrole-1-carbaldehyde?
The IUPAC name of 2H-cyclohepta[b]pyrrole-1-carbaldehyde (CID 141147810) is 2H-cyclohepta[b]pyrrole-1-carbaldehyde.
What is the SMILES notation for 2H-cyclohepta[b]pyrrole-1-carbaldehyde?
The canonical SMILES for 2H-cyclohepta[b]pyrrole-1-carbaldehyde is O=CN1CC=C2C=CC=CC=C21.
What is the InChIKey of 2H-cyclohepta[b]pyrrole-1-carbaldehyde?
The InChIKey is WMQOFULXJPKTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c12-8-11-7-6-9-4-2-1-3-5-10(9)11/h1-6,8H,7H2.
What are the key properties of 2H-cyclohepta[b]pyrrole-1-carbaldehyde?
2H-cyclohepta[b]pyrrole-1-carbaldehyde has a molecular weight of 159.19 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-cyclohepta[b]pyrrole-1-carbaldehyde is sourced from PubChem (CID 141147810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).