4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde

C12H14BrNO2 — CID 103356567

IUPAC4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde
SMILESCC1(O)CCN(c2cc(Br)ccc2C=O)C1
InChIInChI=1S/C12H14BrNO2/c1-12(16)4-5-14(8-12)11-6-10(13)3-2-9(11)7-15/h2-3,6-7,16H,4-5,8H2,1H3
InChIKeyXSFGYIGWFDQGFT-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.22
Rot. Bonds2

About 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde

4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde (PubChem CID 103356567) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde
PubChem CID103356567
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde
SMILESCC1(O)CCN(c2cc(Br)ccc2C=O)C1
InChIInChI=1S/C12H14BrNO2/c1-12(16)4-5-14(8-12)11-6-10(13)3-2-9(11)7-15/h2-3,6-7,16H,4-5,8H2,1H3
InChIKeyXSFGYIGWFDQGFT-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde?
The IUPAC name of 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde (CID 103356567) is 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde.
What is the SMILES notation for 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde?
The canonical SMILES for 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde is CC1(O)CCN(c2cc(Br)ccc2C=O)C1.
What is the InChIKey of 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde?
The InChIKey is XSFGYIGWFDQGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-12(16)4-5-14(8-12)11-6-10(13)3-2-9(11)7-15/h2-3,6-7,16H,4-5,8H2,1H3.
What are the key properties of 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde?
4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde has a molecular weight of 284.15 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzaldehyde is sourced from PubChem (CID 103356567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).