(E)-3-(4-chlorophenyl)prop-2-enoyl bromide

C9H6BrClO — CID 19079844

IUPAC(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
SMILESO=C(Br)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H6BrClO/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6H/b6-3+
InChIKeyXRBLEBVNRBTYPY-ZZXKWVIFSA-N
MW245.50 g/mol
LogP3.27
Rot. Bonds2

About (E)-3-(4-chlorophenyl)prop-2-enoyl bromide

(E)-3-(4-chlorophenyl)prop-2-enoyl bromide (PubChem CID 19079844) has the molecular formula C9H6BrClO and a molecular weight of 245.50 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)prop-2-enoyl bromide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
PubChem CID19079844
Molecular FormulaC9H6BrClO
Molecular Weight245.50 g/mol
Exact Mass243.93
IUPAC Name(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
SMILESO=C(Br)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C9H6BrClO/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6H/b6-3+
InChIKeyXRBLEBVNRBTYPY-ZZXKWVIFSA-N
XLogP3.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
CID 59090945
CID 59090945
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938
(E)-4-(4-chlorophenyl)-1-hydroxybut-3-en-2-one
CID 176797692
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
CID 794751
5-(4-chlorophenyl)-3-methoxypenta-2,4-dienoic acid
CID 71336819
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)prop-2-enoyl bromide?
The IUPAC name of (E)-3-(4-chlorophenyl)prop-2-enoyl bromide (CID 19079844) is (E)-3-(4-chlorophenyl)prop-2-enoyl bromide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)prop-2-enoyl bromide?
The canonical SMILES for (E)-3-(4-chlorophenyl)prop-2-enoyl bromide is O=C(Br)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)prop-2-enoyl bromide?
The InChIKey is XRBLEBVNRBTYPY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H6BrClO/c10-9(12)6-3-7-1-4-8(11)5-2-7/h1-6H/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)prop-2-enoyl bromide?
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide has a molecular weight of 245.50 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)prop-2-enoyl bromide is sourced from PubChem (CID 19079844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).