3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde

C12H14BrNO — CID 83844673

IUPAC3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde
SMILESCN1CCC(c2ccc(C=O)cc2Br)C1
InChIInChI=1S/C12H14BrNO/c1-14-5-4-10(7-14)11-3-2-9(8-15)6-12(11)13/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyNOVVILCZSLLYHA-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.68
Rot. Bonds2

About 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde

3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde (PubChem CID 83844673) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde
PubChem CID83844673
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde
SMILESCN1CCC(c2ccc(C=O)cc2Br)C1
InChIInChI=1S/C12H14BrNO/c1-14-5-4-10(7-14)11-3-2-9(8-15)6-12(11)13/h2-3,6,8,10H,4-5,7H2,1H3
InChIKeyNOVVILCZSLLYHA-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.68
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

O-[2-[3-bromo-4-(1-methylpyrrolidin-3-yl)phenyl]ethyl]hydroxylamine
CID 117482086
2-(1-methylpyrrolidin-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117133495
1-[3-bromo-4-(1-methylpiperidin-4-yl)phenyl]propan-2-one
CID 117495014
3-methyl-4-(1-methylpyrrolidin-3-yl)phenol
CID 156814350
3-methoxy-4-[(1-methylpyrrolidin-3-yl)methoxy]benzaldehyde
CID 117052352
2-(1-methylpyrrolidin-3-yl)imidazo[1,2-a]pyridine-5-carbaldehyde
CID 117131112
3-bromo-5-(1-methylpiperidin-4-yl)furan-2-carbaldehyde
CID 82379066
3-(2,3-difluorophenyl)-1-methylpyrrolidine
CID 67174874
ethyl 2-[3-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-hydroxyacetate
CID 117479380
5-bromo-3-(1-methylpyrrolidin-3-yl)-1H-indole
CID 15326275
4-[3-bromo-4-(1-methylazetidin-3-yl)phenyl]piperidine
CID 117494042
3-bromo-4-(3-hydroxyazetidin-1-yl)benzaldehyde
CID 127007256

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde?
The IUPAC name of 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde (CID 83844673) is 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde?
The canonical SMILES for 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde is CN1CCC(c2ccc(C=O)cc2Br)C1.
What is the InChIKey of 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde?
The InChIKey is NOVVILCZSLLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-14-5-4-10(7-14)11-3-2-9(8-15)6-12(11)13/h2-3,6,8,10H,4-5,7H2,1H3.
What are the key properties of 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde?
3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde has a molecular weight of 268.15 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-methylpyrrolidin-3-yl)benzaldehyde is sourced from PubChem (CID 83844673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).