1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde

C12H17NO2 — CID 66408577

IUPAC1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(CCCC2CCCO2)c1
InChIInChI=1S/C12H17NO2/c14-10-11-5-7-13(9-11)6-1-3-12-4-2-8-15-12/h5,7,9-10,12H,1-4,6,8H2
InChIKeyKMNQBZHTQSQMPI-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.26
Rot. Bonds5

About 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde

1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde (PubChem CID 66408577) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde
PubChem CID66408577
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde
SMILESO=Cc1ccn(CCCC2CCCO2)c1
InChIInChI=1S/C12H17NO2/c14-10-11-5-7-13(9-11)6-1-3-12-4-2-8-15-12/h5,7,9-10,12H,1-4,6,8H2
InChIKeyKMNQBZHTQSQMPI-UHFFFAOYSA-N
XLogP2.26
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclopropyl-[1-[3-(oxolan-2-yl)propyl]pyrrol-3-yl]methyl]propan-1-amine
CID 79099642
N-ethyl-2-[1-[3-(oxolan-2-yl)propyl]imidazol-4-yl]ethanamine
CID 79986071
N-methyl-1-[1-[3-(oxolan-2-yl)propyl]pyrrol-2-yl]ethanamine
CID 79102539
3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 79891317
2-methyl-1-[3-(oxolan-2-yl)propyl]indole
CID 65165792
2-[3-(oxolan-2-yl)propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 116618657
1-[3-(oxolan-2-yl)propyl]pyrazole-3-carboxylic acid
CID 65162534
(3R,4S)-1-[3-(oxolan-2-yl)propyl]pyrrolidine-3,4-diol
CID 79410973
4-[[(2S)-oxolan-2-yl]methoxymethyl]benzaldehyde
CID 97294037
3-(oxolan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-7-carbaldehyde
CID 117143568
7-ethyl-1-[3-(oxolan-2-yl)propyl]indole
CID 116618876
[1-[3-(oxolan-2-yl)propyl]indol-5-yl]methanamine
CID 65164965

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde (CID 66408577) is 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde is O=Cc1ccn(CCCC2CCCO2)c1.
What is the InChIKey of 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde?
The InChIKey is KMNQBZHTQSQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-10-11-5-7-13(9-11)6-1-3-12-4-2-8-15-12/h5,7,9-10,12H,1-4,6,8H2.
What are the key properties of 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde?
1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde has a molecular weight of 207.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxolan-2-yl)propyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 66408577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).