2-bromo-4-methyl-3-oxopent-4-enal

C6H7BrO2 — CID 173102205

IUPAC2-bromo-4-methyl-3-oxopent-4-enal
SMILESC=C(C)C(=O)C(Br)C=O
InChIInChI=1S/C6H7BrO2/c1-4(2)6(9)5(7)3-8/h3,5H,1H2,2H3
InChIKeyZEEJVNWCHNOUHE-UHFFFAOYSA-N
MW191.02 g/mol
LogP1.09
Rot. Bonds3

About 2-bromo-4-methyl-3-oxopent-4-enal

2-bromo-4-methyl-3-oxopent-4-enal (PubChem CID 173102205) has the molecular formula C6H7BrO2 and a molecular weight of 191.02 g/mol. Its IUPAC name is 2-bromo-4-methyl-3-oxopent-4-enal.

Molecular Properties

Compound Name2-bromo-4-methyl-3-oxopent-4-enal
PubChem CID173102205
Molecular FormulaC6H7BrO2
Molecular Weight191.02 g/mol
Exact Mass189.96
IUPAC Name2-bromo-4-methyl-3-oxopent-4-enal
SMILESC=C(C)C(=O)C(Br)C=O
InChIInChI=1S/C6H7BrO2/c1-4(2)6(9)5(7)3-8/h3,5H,1H2,2H3
InChIKeyZEEJVNWCHNOUHE-UHFFFAOYSA-N
XLogP1.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.02
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
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2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal
CID 22461346
2-methylprop-2-enoate
CID 19005746
acetic acid;2-methylprop-2-enoic acid
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4-ethyl-2-methylhex-1-en-3-one
CID 115780929
2-bromo-2-(hydroxyamino)acetaldehyde
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acetic acid;2-methylprop-2-enal;propan-2-one
CID 162217327
bromoform;propan-2-one
CID 174299446
acetic acid;2-methylprop-1-ene
CID 139328555
4-amino-2-methylhepta-1,6-dien-3-one
CID 116606914
2-hydroxy-3-methylbut-3-enal
CID 79178156

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-3-oxopent-4-enal?
The IUPAC name of 2-bromo-4-methyl-3-oxopent-4-enal (CID 173102205) is 2-bromo-4-methyl-3-oxopent-4-enal.
What is the SMILES notation for 2-bromo-4-methyl-3-oxopent-4-enal?
The canonical SMILES for 2-bromo-4-methyl-3-oxopent-4-enal is C=C(C)C(=O)C(Br)C=O.
What is the InChIKey of 2-bromo-4-methyl-3-oxopent-4-enal?
The InChIKey is ZEEJVNWCHNOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrO2/c1-4(2)6(9)5(7)3-8/h3,5H,1H2,2H3.
What are the key properties of 2-bromo-4-methyl-3-oxopent-4-enal?
2-bromo-4-methyl-3-oxopent-4-enal has a molecular weight of 191.02 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-3-oxopent-4-enal is sourced from PubChem (CID 173102205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).