2-bromopropanal;cyclopropane;1,1-diethoxyethane

C12H25BrO3 — CID 87882353

IUPAC2-bromopropanal;cyclopropane;1,1-diethoxyethane
SMILESC1CC1.CC(Br)C=O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C3H5BrO.C3H6/c1-4-7-6(3)8-5-2;1-3(4)2-5;1-2-3-1/h6H,4-5H2,1-3H3;2-3H,1H3;1-3H2
InChIKeyUORHPHWJHJQJSM-UHFFFAOYSA-N
MW297.23 g/mol
LogP3.54
Rot. Bonds5

About 2-bromopropanal;cyclopropane;1,1-diethoxyethane

2-bromopropanal;cyclopropane;1,1-diethoxyethane (PubChem CID 87882353) has the molecular formula C12H25BrO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is 2-bromopropanal;cyclopropane;1,1-diethoxyethane.

Molecular Properties

Compound Name2-bromopropanal;cyclopropane;1,1-diethoxyethane
PubChem CID87882353
Molecular FormulaC12H25BrO3
Molecular Weight297.23 g/mol
Exact Mass296.10
IUPAC Name2-bromopropanal;cyclopropane;1,1-diethoxyethane
SMILESC1CC1.CC(Br)C=O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C3H5BrO.C3H6/c1-4-7-6(3)8-5-2;1-3(4)2-5;1-2-3-1/h6H,4-5H2,1-3H3;2-3H,1H3;1-3H2
InChIKeyUORHPHWJHJQJSM-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclopropane;1,1-diethoxyethane
CID 67020569
1,1-diethoxyethane;2-methylpropanedial
CID 88830026
2-cyclohexylpropanal;1,1-diethoxyethane;ethene
CID 88595952
1,1-diethoxyethane
CID 7765
acetaldehyde;butane;1,1-diethoxyethane
CID 87162704
2-bromoacetaldehyde;1,1-diethoxyethane;ethene
CID 87787901
1,1-diethoxyethane;sulfane
CID 87563963
1,1-diethoxyethane;stannane
CID 87529398
carbonic acid;1,1-diethoxyethane
CID 87827362
3-amino-2-cyclopentylpropanal;butane;1,1-diethoxyethane
CID 87889060
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
1,1-diethoxyethane;N-methylmethanamine
CID 90073696

Frequently Asked Questions

What is the IUPAC name of 2-bromopropanal;cyclopropane;1,1-diethoxyethane?
The IUPAC name of 2-bromopropanal;cyclopropane;1,1-diethoxyethane (CID 87882353) is 2-bromopropanal;cyclopropane;1,1-diethoxyethane.
What is the SMILES notation for 2-bromopropanal;cyclopropane;1,1-diethoxyethane?
The canonical SMILES for 2-bromopropanal;cyclopropane;1,1-diethoxyethane is C1CC1.CC(Br)C=O.CCOC(C)OCC.
What is the InChIKey of 2-bromopropanal;cyclopropane;1,1-diethoxyethane?
The InChIKey is UORHPHWJHJQJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H5BrO.C3H6/c1-4-7-6(3)8-5-2;1-3(4)2-5;1-2-3-1/h6H,4-5H2,1-3H3;2-3H,1H3;1-3H2.
What are the key properties of 2-bromopropanal;cyclopropane;1,1-diethoxyethane?
2-bromopropanal;cyclopropane;1,1-diethoxyethane has a molecular weight of 297.23 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanal;cyclopropane;1,1-diethoxyethane is sourced from PubChem (CID 87882353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).