3-bromo-1-methylpyrrolidine-2-carbaldehyde

C6H10BrNO — CID 174611637

IUPAC3-bromo-1-methylpyrrolidine-2-carbaldehyde
SMILESCN1CCC(Br)C1C=O
InChIInChI=1S/C6H10BrNO/c1-8-3-2-5(7)6(8)4-9/h4-6H,2-3H2,1H3
InChIKeySHYOLPJDTIDOLP-UHFFFAOYSA-N
MW192.06 g/mol
LogP0.65
Rot. Bonds1

About 3-bromo-1-methylpyrrolidine-2-carbaldehyde

3-bromo-1-methylpyrrolidine-2-carbaldehyde (PubChem CID 174611637) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 3-bromo-1-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-bromo-1-methylpyrrolidine-2-carbaldehyde
PubChem CID174611637
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name3-bromo-1-methylpyrrolidine-2-carbaldehyde
SMILESCN1CCC(Br)C1C=O
InChIInChI=1S/C6H10BrNO/c1-8-3-2-5(7)6(8)4-9/h4-6H,2-3H2,1H3
InChIKeySHYOLPJDTIDOLP-UHFFFAOYSA-N
XLogP0.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of 3-bromo-1-methylpyrrolidine-2-carbaldehyde (CID 174611637) is 3-bromo-1-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for 3-bromo-1-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for 3-bromo-1-methylpyrrolidine-2-carbaldehyde is CN1CCC(Br)C1C=O.
What is the InChIKey of 3-bromo-1-methylpyrrolidine-2-carbaldehyde?
The InChIKey is SHYOLPJDTIDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO/c1-8-3-2-5(7)6(8)4-9/h4-6H,2-3H2,1H3.
What are the key properties of 3-bromo-1-methylpyrrolidine-2-carbaldehyde?
3-bromo-1-methylpyrrolidine-2-carbaldehyde has a molecular weight of 192.06 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174611637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).