4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one

C9H13Br2NO2 — CID 102404827

IUPAC4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one
SMILESCCCCN1C(=O)C=C(Br)C1(O)CBr
InChIInChI=1S/C9H13Br2NO2/c1-2-3-4-12-8(13)5-7(11)9(12,14)6-10/h5,14H,2-4,6H2,1H3
InChIKeyOMQYPBKQVLHQPB-UHFFFAOYSA-N
MW327.02 g/mol
LogP1.99
Rot. Bonds4

About 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one

4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one (PubChem CID 102404827) has the molecular formula C9H13Br2NO2 and a molecular weight of 327.02 g/mol. Its IUPAC name is 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one.

Molecular Properties

Compound Name4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one
PubChem CID102404827
Molecular FormulaC9H13Br2NO2
Molecular Weight327.02 g/mol
Exact Mass324.93
IUPAC Name4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one
SMILESCCCCN1C(=O)C=C(Br)C1(O)CBr
InChIInChI=1S/C9H13Br2NO2/c1-2-3-4-12-8(13)5-7(11)9(12,14)6-10/h5,14H,2-4,6H2,1H3
InChIKeyOMQYPBKQVLHQPB-UHFFFAOYSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.02
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one?
The IUPAC name of 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one (CID 102404827) is 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one.
What is the SMILES notation for 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one?
The canonical SMILES for 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one is CCCCN1C(=O)C=C(Br)C1(O)CBr.
What is the InChIKey of 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one?
The InChIKey is OMQYPBKQVLHQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2NO2/c1-2-3-4-12-8(13)5-7(11)9(12,14)6-10/h5,14H,2-4,6H2,1H3.
What are the key properties of 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one?
4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one has a molecular weight of 327.02 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(bromomethyl)-1-butyl-5-hydroxypyrrol-2-one is sourced from PubChem (CID 102404827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).