1-phenylpyrrole-2-carbaldehyde

C11H9NO — CID 934729

IUPAC1-phenylpyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1ccccc1
InChIInChI=1S/C11H9NO/c13-9-11-7-4-8-12(11)10-5-2-1-3-6-10/h1-9H
InChIKeyLXEQKKWJDGVPRW-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.29
Rot. Bonds2

About 1-phenylpyrrole-2-carbaldehyde

1-phenylpyrrole-2-carbaldehyde (PubChem CID 934729) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-phenylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-phenylpyrrole-2-carbaldehyde
PubChem CID934729
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name1-phenylpyrrole-2-carbaldehyde
SMILESO=Cc1cccn1-c1ccccc1
InChIInChI=1S/C11H9NO/c13-9-11-7-4-8-12(11)10-5-2-1-3-6-10/h1-9H
InChIKeyLXEQKKWJDGVPRW-UHFFFAOYSA-N
XLogP2.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 52.29
H-Bond Donors ≤ 50
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 1-phenylpyrrole-2-carbaldehyde?
The IUPAC name of 1-phenylpyrrole-2-carbaldehyde (CID 934729) is 1-phenylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-phenylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-phenylpyrrole-2-carbaldehyde is O=Cc1cccn1-c1ccccc1.
What is the InChIKey of 1-phenylpyrrole-2-carbaldehyde?
The InChIKey is LXEQKKWJDGVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c13-9-11-7-4-8-12(11)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 1-phenylpyrrole-2-carbaldehyde?
1-phenylpyrrole-2-carbaldehyde has a molecular weight of 171.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyrrole-2-carbaldehyde is sourced from PubChem (CID 934729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).