1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one

C12H20BrNO2 — CID 141085899

IUPAC1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one
SMILESCCCCCCCC1=CC(=O)N(CBr)C1O
InChIInChI=1S/C12H20BrNO2/c1-2-3-4-5-6-7-10-8-11(15)14(9-13)12(10)16/h8,12,16H,2-7,9H2,1H3
InChIKeyAPXGWZOUZHNEQE-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.79
Rot. Bonds7

About 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one

1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one (PubChem CID 141085899) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one
PubChem CID141085899
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Name1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one
SMILESCCCCCCCC1=CC(=O)N(CBr)C1O
InChIInChI=1S/C12H20BrNO2/c1-2-3-4-5-6-7-10-8-11(15)14(9-13)12(10)16/h8,12,16H,2-7,9H2,1H3
InChIKeyAPXGWZOUZHNEQE-UHFFFAOYSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-Hydroxycyclopenten-1-yl)propyl]-3,4-dimethylpyrrole-2,5-dione
CID 11402427
1-[2-(cyclohex-1-en-1-yl)ethyl]-5-hydroxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one
CID 16478150
(2R)-1-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 41168205
(2S)-1-[2-(cyclohexen-1-yl)ethyl]-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 41168206
(E)-3-butyl-4-hydroxy-1-piperidin-1-ylhept-2-en-1-one
CID 101613959

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one (CID 141085899) is 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one is CCCCCCCC1=CC(=O)N(CBr)C1O.
What is the InChIKey of 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one?
The InChIKey is APXGWZOUZHNEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2/c1-2-3-4-5-6-7-10-8-11(15)14(9-13)12(10)16/h8,12,16H,2-7,9H2,1H3.
What are the key properties of 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one?
1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one has a molecular weight of 290.20 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-heptyl-2-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 141085899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).