3-(2-bromobutylidene)pentane-2,4-dione

C9H13BrO2 — CID 135049879

IUPAC3-(2-bromobutylidene)pentane-2,4-dione
SMILESCCC(Br)C=C(C(C)=O)C(C)=O
InChIInChI=1S/C9H13BrO2/c1-4-8(10)5-9(6(2)11)7(3)12/h5,8H,4H2,1-3H3
InChIKeyGSRBALGQGIWILR-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.26
Rot. Bonds4

About 3-(2-bromobutylidene)pentane-2,4-dione

3-(2-bromobutylidene)pentane-2,4-dione (PubChem CID 135049879) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 3-(2-bromobutylidene)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2-bromobutylidene)pentane-2,4-dione
PubChem CID135049879
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name3-(2-bromobutylidene)pentane-2,4-dione
SMILESCCC(Br)C=C(C(C)=O)C(C)=O
InChIInChI=1S/C9H13BrO2/c1-4-8(10)5-9(6(2)11)7(3)12/h5,8H,4H2,1-3H3
InChIKeyGSRBALGQGIWILR-UHFFFAOYSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-acetyl-4-methylhex-2-enoate
CID 25137440
1,1-dibromobutane-2,3-dione
CID 54234257
(Z)-5-bromo-3-methylhex-3-en-2-one
CID 163966272
4-bromohexan-3-one
CID 119097290
(2E,5E)-4-ethyl-2,6-dimethylhepta-2,5-dienedioate
CID 22364042
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (E)-4-bromohex-2-enoate
CID 15382776
4-amino-2-methylhex-2-enamide
CID 73453875
bromoform;propan-2-one
CID 174299446
3-bromo-1-sulfanylpentan-2-one
CID 87960165
N,N-bis(2-methylpropyl)-2-oxopropanamide
CID 10910517
3-(3-methylbutylidene)pentane-2,4-dione
CID 12838642

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromobutylidene)pentane-2,4-dione?
The IUPAC name of 3-(2-bromobutylidene)pentane-2,4-dione (CID 135049879) is 3-(2-bromobutylidene)pentane-2,4-dione.
What is the SMILES notation for 3-(2-bromobutylidene)pentane-2,4-dione?
The canonical SMILES for 3-(2-bromobutylidene)pentane-2,4-dione is CCC(Br)C=C(C(C)=O)C(C)=O.
What is the InChIKey of 3-(2-bromobutylidene)pentane-2,4-dione?
The InChIKey is GSRBALGQGIWILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-4-8(10)5-9(6(2)11)7(3)12/h5,8H,4H2,1-3H3.
What are the key properties of 3-(2-bromobutylidene)pentane-2,4-dione?
3-(2-bromobutylidene)pentane-2,4-dione has a molecular weight of 233.10 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromobutylidene)pentane-2,4-dione is sourced from PubChem (CID 135049879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).