(Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal

C9H5BrCl2O — CID 167435363

IUPAC(Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal
SMILESO=C/C=C(\Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H5BrCl2O/c10-8(3-4-13)7-2-1-6(11)5-9(7)12/h1-5H/b8-3-
InChIKeyDHEACMKDXMOABH-BAQGIRSFSA-N
MW279.95 g/mol
LogP3.93
Rot. Bonds2

About (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal

(Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal (PubChem CID 167435363) has the molecular formula C9H5BrCl2O and a molecular weight of 279.95 g/mol. Its IUPAC name is (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal
PubChem CID167435363
Molecular FormulaC9H5BrCl2O
Molecular Weight279.95 g/mol
Exact Mass277.89
IUPAC Name(Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal
SMILESO=C/C=C(\Br)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H5BrCl2O/c10-8(3-4-13)7-2-1-6(11)5-9(7)12/h1-5H/b8-3-
InChIKeyDHEACMKDXMOABH-BAQGIRSFSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.95
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-chloro-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enal
CID 87444708
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
1-(2,4-dichlorophenyl)(214C)ethanone
CID 10750217
sodium (2,4-dichlorobenzoyl)azanide
CID 143659946
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
cyclobutyl-(2,4-dichlorophenyl)methanone
CID 24724148
sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
CID 23701005
N-[4-(2,4-dichlorobenzoyl)phenyl]-N-methylformamide
CID 43340829
2,4-dichloro-N-methylidenebenzamide
CID 70837657
(E)-2-(2,4-dichlorophenyl)prop-1-en-1-amine
CID 163539195
[4-(bromomethyl)-2-chlorophenyl]-(2,4-dichlorophenyl)methanone
CID 15065209
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal?
The IUPAC name of (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal (CID 167435363) is (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal.
What is the SMILES notation for (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal?
The canonical SMILES for (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal is O=C/C=C(\Br)c1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal?
The InChIKey is DHEACMKDXMOABH-BAQGIRSFSA-N. The full InChI is InChI=1S/C9H5BrCl2O/c10-8(3-4-13)7-2-1-6(11)5-9(7)12/h1-5H/b8-3-.
What are the key properties of (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal?
(Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal has a molecular weight of 279.95 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-3-(2,4-dichlorophenyl)prop-2-enal is sourced from PubChem (CID 167435363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).