4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one

C9H10BrIO3 — CID 162960229

IUPAC4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
SMILESCCC[C@@H](O)C1=C(Br)C(=CI)OC1=O
InChIInChI=1S/C9H10BrIO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/t5-/m1/s1
InChIKeyKCFLZMAPXDKUEQ-RXMQYKEDSA-N
MW372.98 g/mol
LogP2.63
Rot. Bonds3

About 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one

4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one (PubChem CID 162960229) has the molecular formula C9H10BrIO3 and a molecular weight of 372.98 g/mol. Its IUPAC name is 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one.

Molecular Properties

Compound Name4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
PubChem CID162960229
Molecular FormulaC9H10BrIO3
Molecular Weight372.98 g/mol
Exact Mass371.89
IUPAC Name4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one
SMILESCCC[C@@H](O)C1=C(Br)C(=CI)OC1=O
InChIInChI=1S/C9H10BrIO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/t5-/m1/s1
InChIKeyKCFLZMAPXDKUEQ-RXMQYKEDSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.98
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5E)-4-bromo-5-(bromomethylidene)-3-(1-hydroxybutyl)furan-2-one
CID 23426360
4-bromo-5-(chloromethylidene)-3-(1-hydroxybutyl)furan-2-one
CID 74051812
N-[1-[(5Z)-4-bromo-5-(bromomethylidene)-2-oxofuran-3-yl]butyl]acetamide
CID 12051735
1-[(5Z)-4-bromo-5-(chloromethylidene)-2-oxofuran-3-yl]butyl acetate
CID 23426359
6-(1-hydroxybutyl)pyran-2-one
CID 132527320
4-(1-hydroxybutyl)-2-methyl-2H-furan-5-one
CID 130123309
1-(3,5-dibromophenyl)butan-1-ol
CID 107978200
1-(3-bromophenyl)butan-1-ol
CID 18417756
1-(2-bromo-3-fluorophenyl)butan-1-ol
CID 58572720
1-pyrimidin-2-ylbutan-1-ol
CID 60798581
3-hydroxy-2-oxohexanoic acid
CID 15110558
butane-1,1-diol;carbonic acid
CID 88634618

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one?
The IUPAC name of 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one (CID 162960229) is 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one.
What is the SMILES notation for 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one?
The canonical SMILES for 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one is CCC[C@@H](O)C1=C(Br)C(=CI)OC1=O.
What is the InChIKey of 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one?
The InChIKey is KCFLZMAPXDKUEQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H10BrIO3/c1-2-3-5(12)7-8(10)6(4-11)14-9(7)13/h4-5,12H,2-3H2,1H3/t5-/m1/s1.
What are the key properties of 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one?
4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one has a molecular weight of 372.98 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethylidene)furan-2-one is sourced from PubChem (CID 162960229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).