(Z)-2-(bromomethyl)but-2-enal

C5H7BrO — CID 89046052

IUPAC(Z)-2-(bromomethyl)but-2-enal
SMILESC/C=C(/C=O)CBr
InChIInChI=1S/C5H7BrO/c1-2-5(3-6)4-7/h2,4H,3H2,1H3/b5-2+
InChIKeyMQOFFXANDYESHS-GORDUTHDSA-N
MW163.01 g/mol
LogP1.53
Rot. Bonds2

About (Z)-2-(bromomethyl)but-2-enal

(Z)-2-(bromomethyl)but-2-enal (PubChem CID 89046052) has the molecular formula C5H7BrO and a molecular weight of 163.01 g/mol. Its IUPAC name is (Z)-2-(bromomethyl)but-2-enal.

Molecular Properties

Compound Name(Z)-2-(bromomethyl)but-2-enal
PubChem CID89046052
Molecular FormulaC5H7BrO
Molecular Weight163.01 g/mol
Exact Mass161.97
IUPAC Name(Z)-2-(bromomethyl)but-2-enal
SMILESC/C=C(/C=O)CBr
InChIInChI=1S/C5H7BrO/c1-2-5(3-6)4-7/h2,4H,3H2,1H3/b5-2+
InChIKeyMQOFFXANDYESHS-GORDUTHDSA-N
XLogP1.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.01
LogP ≤ 51.53
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(bromomethyl)but-2-enal?
The IUPAC name of (Z)-2-(bromomethyl)but-2-enal (CID 89046052) is (Z)-2-(bromomethyl)but-2-enal.
What is the SMILES notation for (Z)-2-(bromomethyl)but-2-enal?
The canonical SMILES for (Z)-2-(bromomethyl)but-2-enal is C/C=C(/C=O)CBr.
What is the InChIKey of (Z)-2-(bromomethyl)but-2-enal?
The InChIKey is MQOFFXANDYESHS-GORDUTHDSA-N. The full InChI is InChI=1S/C5H7BrO/c1-2-5(3-6)4-7/h2,4H,3H2,1H3/b5-2+.
What are the key properties of (Z)-2-(bromomethyl)but-2-enal?
(Z)-2-(bromomethyl)but-2-enal has a molecular weight of 163.01 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(bromomethyl)but-2-enal is sourced from PubChem (CID 89046052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).