2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde

C13H14BrNO2 — CID 174488162

IUPAC2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1CCCN1Cc1cccc(Br)c1
InChIInChI=1S/C13H14BrNO2/c14-11-4-1-3-10(7-11)8-15-6-2-5-12(15)13(17)9-16/h1,3-4,7,9,12H,2,5-6,8H2
InChIKeyLXKILSHSUOIZEU-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.18
Rot. Bonds4

About 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde

2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde (PubChem CID 174488162) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde
PubChem CID174488162
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde
SMILESO=CC(=O)C1CCCN1Cc1cccc(Br)c1
InChIInChI=1S/C13H14BrNO2/c14-11-4-1-3-10(7-11)8-15-6-2-5-12(15)13(17)9-16/h1,3-4,7,9,12H,2,5-6,8H2
InChIKeyLXKILSHSUOIZEU-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[Bis(prop-2-enyl)amino]-2-(5-bromo-2-fluorophenyl)acetaldehyde
CID 118956633
1-[(5-Bromo-2-fluorophenyl)methyl]piperidine-2-carbaldehyde
CID 55099784
1-[(3-Bromo-4-fluorophenyl)methyl]piperidine-2-carbaldehyde
CID 62656777
1-[1-[(5-Bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79545994
1-[1-[(3-Bromo-4-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79546408
1-[1-[(3-Bromo-5-fluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79706009
1-[(3-Bromo-5-fluorophenyl)methyl]piperidine-2-carbaldehyde
CID 79709263
1-[1-[(3-Bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 106264063
1-[(3-Bromo-2,6-difluorophenyl)methyl]piperidine-2-carbaldehyde
CID 114166743
2-(5-Bromo-2-fluorophenyl)-2-(dimethylamino)acetaldehyde
CID 116908699
1-Benzyl-3-oxopyrrolidine-2-carbaldehyde
CID 54000902
1-[(3-Bromophenyl)methyl]piperidine-2-carbaldehyde
CID 62654242

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde (CID 174488162) is 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde is O=CC(=O)C1CCCN1Cc1cccc(Br)c1.
What is the InChIKey of 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde?
The InChIKey is LXKILSHSUOIZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-11-4-1-3-10(7-11)8-15-6-2-5-12(15)13(17)9-16/h1,3-4,7,9,12H,2,5-6,8H2.
What are the key properties of 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde?
2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde has a molecular weight of 296.16 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174488162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).