2-bromopropane;diethyl but-2-enedioate

C11H19BrO4 — CID 158645585

IUPAC2-bromopropane;diethyl but-2-enedioate
SMILESCC(C)Br.CCOC(=O)C=CC(=O)OCC
InChIInChI=1S/C8H12O4.C3H7Br/c1-3-11-7(9)5-6-8(10)12-4-2;1-3(2)4/h5-6H,3-4H2,1-2H3;3H,1-2H3
InChIKeyIAXPFNVMCCKHFN-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.46
Rot. Bonds4

About 2-bromopropane;diethyl but-2-enedioate

2-bromopropane;diethyl but-2-enedioate (PubChem CID 158645585) has the molecular formula C11H19BrO4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 2-bromopropane;diethyl but-2-enedioate.

Molecular Properties

Compound Name2-bromopropane;diethyl but-2-enedioate
PubChem CID158645585
Molecular FormulaC11H19BrO4
Molecular Weight295.17 g/mol
Exact Mass294.05
IUPAC Name2-bromopropane;diethyl but-2-enedioate
SMILESCC(C)Br.CCOC(=O)C=CC(=O)OCC
InChIInChI=1S/C8H12O4.C3H7Br/c1-3-11-7(9)5-6-8(10)12-4-2;1-3(2)4/h5-6H,3-4H2,1-2H3;3H,1-2H3
InChIKeyIAXPFNVMCCKHFN-UHFFFAOYSA-N
XLogP2.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
1-O-ethyl 4-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
CID 46179455
ethyl 4-bromohex-2-enoate
CID 54551136
ethyl (E)-4-bromohex-2-enoate
CID 15382776
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-O-[(2R)-1-amino-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851687
(E)-4-ethoxy-4-oxobut-2-enoic acid;zinc
CID 6450328
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873

Frequently Asked Questions

What is the IUPAC name of 2-bromopropane;diethyl but-2-enedioate?
The IUPAC name of 2-bromopropane;diethyl but-2-enedioate (CID 158645585) is 2-bromopropane;diethyl but-2-enedioate.
What is the SMILES notation for 2-bromopropane;diethyl but-2-enedioate?
The canonical SMILES for 2-bromopropane;diethyl but-2-enedioate is CC(C)Br.CCOC(=O)C=CC(=O)OCC.
What is the InChIKey of 2-bromopropane;diethyl but-2-enedioate?
The InChIKey is IAXPFNVMCCKHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C3H7Br/c1-3-11-7(9)5-6-8(10)12-4-2;1-3(2)4/h5-6H,3-4H2,1-2H3;3H,1-2H3.
What are the key properties of 2-bromopropane;diethyl but-2-enedioate?
2-bromopropane;diethyl but-2-enedioate has a molecular weight of 295.17 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropane;diethyl but-2-enedioate is sourced from PubChem (CID 158645585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).