2-bromo-3-methylbutanal;ethane

C7H15BrO — CID 162765378

IUPAC2-bromo-3-methylbutanal;ethane
SMILESCC.CC(C)C(Br)C=O
InChIInChI=1S/C5H9BrO.C2H6/c1-4(2)5(6)3-7;1-2/h3-5H,1-2H3;1-2H3
InChIKeyYPYRSFKGQVPBOG-UHFFFAOYSA-N
MW195.10 g/mol
LogP2.63
Rot. Bonds2

About 2-bromo-3-methylbutanal;ethane

2-bromo-3-methylbutanal;ethane (PubChem CID 162765378) has the molecular formula C7H15BrO and a molecular weight of 195.10 g/mol. Its IUPAC name is 2-bromo-3-methylbutanal;ethane.

Molecular Properties

Compound Name2-bromo-3-methylbutanal;ethane
PubChem CID162765378
Molecular FormulaC7H15BrO
Molecular Weight195.10 g/mol
Exact Mass194.03
IUPAC Name2-bromo-3-methylbutanal;ethane
SMILESCC.CC(C)C(Br)C=O
InChIInChI=1S/C5H9BrO.C2H6/c1-4(2)5(6)3-7;1-2/h3-5H,1-2H3;1-2H3
InChIKeyYPYRSFKGQVPBOG-UHFFFAOYSA-N
XLogP2.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methylbutanal;ethane?
The IUPAC name of 2-bromo-3-methylbutanal;ethane (CID 162765378) is 2-bromo-3-methylbutanal;ethane.
What is the SMILES notation for 2-bromo-3-methylbutanal;ethane?
The canonical SMILES for 2-bromo-3-methylbutanal;ethane is CC.CC(C)C(Br)C=O.
What is the InChIKey of 2-bromo-3-methylbutanal;ethane?
The InChIKey is YPYRSFKGQVPBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO.C2H6/c1-4(2)5(6)3-7;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of 2-bromo-3-methylbutanal;ethane?
2-bromo-3-methylbutanal;ethane has a molecular weight of 195.10 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methylbutanal;ethane is sourced from PubChem (CID 162765378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).