2-pyrrolidin-1-ylbenzaldehyde

C11H13NO — CID 2106885

IUPAC2-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccccc1N1CCCC1
InChIInChI=1S/C11H13NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-2,5-6,9H,3-4,7-8H2
InChIKeyQJHUKBIDTDKVSL-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.10
Rot. Bonds2

About 2-pyrrolidin-1-ylbenzaldehyde

2-pyrrolidin-1-ylbenzaldehyde (PubChem CID 2106885) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name2-pyrrolidin-1-ylbenzaldehyde
PubChem CID2106885
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1ccccc1N1CCCC1
InChIInChI=1S/C11H13NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-2,5-6,9H,3-4,7-8H2
InChIKeyQJHUKBIDTDKVSL-UHFFFAOYSA-N
XLogP2.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.10
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 2-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 2-pyrrolidin-1-ylbenzaldehyde (CID 2106885) is 2-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 2-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 2-pyrrolidin-1-ylbenzaldehyde is O=Cc1ccccc1N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is QJHUKBIDTDKVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c13-9-10-5-1-2-6-11(10)12-7-3-4-8-12/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 2-pyrrolidin-1-ylbenzaldehyde?
2-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 175.23 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 2106885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).