3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal

C10H16BrNO2 — CID 91332581

IUPAC3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal
SMILESCC(CN1CCCC1)C(Br)C(=O)C=O
InChIInChI=1S/C10H16BrNO2/c1-8(10(11)9(14)7-13)6-12-4-2-3-5-12/h7-8,10H,2-6H2,1H3
InChIKeyKILQMKDOZDGERD-UHFFFAOYSA-N
MW262.15 g/mol
LogP1.25
Rot. Bonds5

About 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal

3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal (PubChem CID 91332581) has the molecular formula C10H16BrNO2 and a molecular weight of 262.15 g/mol. Its IUPAC name is 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal.

Molecular Properties

Compound Name3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal
PubChem CID91332581
Molecular FormulaC10H16BrNO2
Molecular Weight262.15 g/mol
Exact Mass261.04
IUPAC Name3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal
SMILESCC(CN1CCCC1)C(Br)C(=O)C=O
InChIInChI=1S/C10H16BrNO2/c1-8(10(11)9(14)7-13)6-12-4-2-3-5-12/h7-8,10H,2-6H2,1H3
InChIKeyKILQMKDOZDGERD-UHFFFAOYSA-N
XLogP1.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-pyrrolidin-1-ylpent-1-en-3-one
CID 90939236
(2S)-2-methyl-3-pyrrolidin-1-ylpropanoic acid
CID 51704154
N-[(2R,3S)-4-(azepan-1-yl)-3-methylbutan-2-yl]-2-methylpropanamide
CID 169251543
methyl 3-(azepan-1-yl)-2-bromopropanoate
CID 81099899
3-bromo-2-oxobutanal
CID 54268637
1-(azacyclododec-1-yl)propan-2-ol
CID 58868254
N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
oxalic acid;platinum;1-pyrrolidin-1-ylpropan-2-amine
CID 88639332
(E)-5-methyl-1-pyrrolidin-1-ylhept-2-en-4-one
CID 146188205
N-(1-pyrrolidin-1-ylpropan-2-yl)prop-2-enamide
CID 61473845
1-(2-methylpropyl)piperidine;1-(2-methylpropyl)pyrrolidine
CID 159983719
azane;1-(2-methylpropyl)pyrrolidine
CID 122583370

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal?
The IUPAC name of 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal (CID 91332581) is 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal.
What is the SMILES notation for 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal?
The canonical SMILES for 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal is CC(CN1CCCC1)C(Br)C(=O)C=O.
What is the InChIKey of 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal?
The InChIKey is KILQMKDOZDGERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2/c1-8(10(11)9(14)7-13)6-12-4-2-3-5-12/h7-8,10H,2-6H2,1H3.
What are the key properties of 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal?
3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal has a molecular weight of 262.15 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-2-oxo-5-pyrrolidin-1-ylpentanal is sourced from PubChem (CID 91332581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).