4-(pyrrolidine-1-carbonyl)benzaldehyde

C12H13NO2 — CID 12788044

IUPAC4-(pyrrolidine-1-carbonyl)benzaldehyde
SMILESO=Cc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C12H13NO2/c14-9-10-3-5-11(6-4-10)12(15)13-7-1-2-8-13/h3-6,9H,1-2,7-8H2
InChIKeyXTXKPVXZEDERLE-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.74
Rot. Bonds2

About 4-(pyrrolidine-1-carbonyl)benzaldehyde

4-(pyrrolidine-1-carbonyl)benzaldehyde (PubChem CID 12788044) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(pyrrolidine-1-carbonyl)benzaldehyde.

Molecular Properties

Compound Name4-(pyrrolidine-1-carbonyl)benzaldehyde
PubChem CID12788044
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(pyrrolidine-1-carbonyl)benzaldehyde
SMILESO=Cc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C12H13NO2/c14-9-10-3-5-11(6-4-10)12(15)13-7-1-2-8-13/h3-6,9H,1-2,7-8H2
InChIKeyXTXKPVXZEDERLE-UHFFFAOYSA-N
XLogP1.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.74
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 4-(pyrrolidine-1-carbonyl)benzaldehyde?
The IUPAC name of 4-(pyrrolidine-1-carbonyl)benzaldehyde (CID 12788044) is 4-(pyrrolidine-1-carbonyl)benzaldehyde.
What is the SMILES notation for 4-(pyrrolidine-1-carbonyl)benzaldehyde?
The canonical SMILES for 4-(pyrrolidine-1-carbonyl)benzaldehyde is O=Cc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-(pyrrolidine-1-carbonyl)benzaldehyde?
The InChIKey is XTXKPVXZEDERLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-9-10-3-5-11(6-4-10)12(15)13-7-1-2-8-13/h3-6,9H,1-2,7-8H2.
What are the key properties of 4-(pyrrolidine-1-carbonyl)benzaldehyde?
4-(pyrrolidine-1-carbonyl)benzaldehyde has a molecular weight of 203.24 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidine-1-carbonyl)benzaldehyde is sourced from PubChem (CID 12788044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).