2-pyrrol-1-ylbenzaldehyde

C11H9NO — CID 4961259

IUPAC2-pyrrol-1-ylbenzaldehyde
SMILESO=Cc1ccccc1-n1cccc1
InChIInChI=1S/C11H9NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-9H
InChIKeyBITJMALLHCGYKF-UHFFFAOYSA-N
MW171.20 g/mol
LogP2.29
Rot. Bonds2

About 2-pyrrol-1-ylbenzaldehyde

2-pyrrol-1-ylbenzaldehyde (PubChem CID 4961259) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-pyrrol-1-ylbenzaldehyde.

Molecular Properties

Compound Name2-pyrrol-1-ylbenzaldehyde
PubChem CID4961259
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name2-pyrrol-1-ylbenzaldehyde
SMILESO=Cc1ccccc1-n1cccc1
InChIInChI=1S/C11H9NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-9H
InChIKeyBITJMALLHCGYKF-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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Related Compounds

1-methoxy-1H-indole-3-carbaldehyde
CID 398554
Laccase
CID 3153309
1-Methyl-1H-indole-3-carbaldehyde
CID 87894
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
1-(4-methylbenzyl)-1H-indole-3-carbaldehyde
CID 775565
2-(1H-pyrazol-1-yl)benzaldehyde
CID 965866
4-(4-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
CID 2774421
1-benzyl-1H-indole-3-carbaldehyde
CID 262104
1-[(3-Fluorophenyl)methyl]-1H-indole-3-carboxaldehyde
CID 716281
1-methyl-1H-indole-5-carbaldehyde
CID 7537534
1-(2-nitrobenzyl)-1H-pyrrole-2-carbaldehyde
CID 736217
5-fluoro-1-methyl-1H-indole-3-carbaldehyde
CID 1382009

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-ylbenzaldehyde?
The IUPAC name of 2-pyrrol-1-ylbenzaldehyde (CID 4961259) is 2-pyrrol-1-ylbenzaldehyde.
What is the SMILES notation for 2-pyrrol-1-ylbenzaldehyde?
The canonical SMILES for 2-pyrrol-1-ylbenzaldehyde is O=Cc1ccccc1-n1cccc1.
What is the InChIKey of 2-pyrrol-1-ylbenzaldehyde?
The InChIKey is BITJMALLHCGYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-9H.
What are the key properties of 2-pyrrol-1-ylbenzaldehyde?
2-pyrrol-1-ylbenzaldehyde 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 2-pyrrol-1-ylbenzaldehyde is sourced from PubChem (CID 4961259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).