5-bromo-2-pyrrolidin-1-ylbenzaldehyde

C11H12BrNO — CID 23091126

IUPAC5-bromo-2-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1cc(Br)ccc1N1CCCC1
InChIInChI=1S/C11H12BrNO/c12-10-3-4-11(9(7-10)8-14)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeyJARYZLUYHJBEER-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.86
Rot. Bonds2

About 5-bromo-2-pyrrolidin-1-ylbenzaldehyde

5-bromo-2-pyrrolidin-1-ylbenzaldehyde (PubChem CID 23091126) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 5-bromo-2-pyrrolidin-1-ylbenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-pyrrolidin-1-ylbenzaldehyde
PubChem CID23091126
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name5-bromo-2-pyrrolidin-1-ylbenzaldehyde
SMILESO=Cc1cc(Br)ccc1N1CCCC1
InChIInChI=1S/C11H12BrNO/c12-10-3-4-11(9(7-10)8-14)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2
InChIKeyJARYZLUYHJBEER-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.86
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

5-bromo-2-(2,5-dihydropyrrol-1-yl)benzaldehyde
CID 23091127
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzaldehyde
CID 71652027
(E)-3-(5-bromo-2-pyrrolidin-1-ylphenyl)-2-methylprop-2-enoic acid
CID 23091070
5-bromo-2-[4-(2-hydroxyethyl)piperazin-1-yl]benzaldehyde
CID 114061206
5-bromo-2-(4-bromo-2-formylphenyl)benzaldehyde
CID 11326094
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
5-bromo-2-[(2R)-2-methylmorpholin-4-yl]benzaldehyde
CID 89141403
ethyl (E)-3-(5-bromo-2-piperidin-1-ylphenyl)-2-methylprop-2-enoate
CID 86606639
4,5-dipyrrolidin-1-ylnaphthalene-1,8-dicarbaldehyde
CID 139243545
4-bromo-2-pyrrolidin-1-ylphenol
CID 84703170
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716
4-bromo-2-(2-methylpiperidin-1-yl)benzaldehyde
CID 43364627

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pyrrolidin-1-ylbenzaldehyde?
The IUPAC name of 5-bromo-2-pyrrolidin-1-ylbenzaldehyde (CID 23091126) is 5-bromo-2-pyrrolidin-1-ylbenzaldehyde.
What is the SMILES notation for 5-bromo-2-pyrrolidin-1-ylbenzaldehyde?
The canonical SMILES for 5-bromo-2-pyrrolidin-1-ylbenzaldehyde is O=Cc1cc(Br)ccc1N1CCCC1.
What is the InChIKey of 5-bromo-2-pyrrolidin-1-ylbenzaldehyde?
The InChIKey is JARYZLUYHJBEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c12-10-3-4-11(9(7-10)8-14)13-5-1-2-6-13/h3-4,7-8H,1-2,5-6H2.
What are the key properties of 5-bromo-2-pyrrolidin-1-ylbenzaldehyde?
5-bromo-2-pyrrolidin-1-ylbenzaldehyde has a molecular weight of 254.13 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pyrrolidin-1-ylbenzaldehyde is sourced from PubChem (CID 23091126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).