(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one

C12H13BrO — CID 10923040

IUPAC(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccc(C)cc1)CBr
InChIInChI=1S/C12H13BrO/c1-9-3-5-11(6-4-9)7-12(8-13)10(2)14/h3-7H,8H2,1-2H3/b12-7+
InChIKeyBCFAXPQDYOUCNP-KPKJPENVSA-N
MW253.14 g/mol
LogP3.36
Rot. Bonds3

About (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one

(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one (PubChem CID 10923040) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
PubChem CID10923040
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccc(C)cc1)CBr
InChIInChI=1S/C12H13BrO/c1-9-3-5-11(6-4-9)7-12(8-13)10(2)14/h3-7H,8H2,1-2H3/b12-7+
InChIKeyBCFAXPQDYOUCNP-KPKJPENVSA-N
XLogP3.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
4-(4-bromophenyl)-3-[(4-bromophenyl)methyl]but-3-en-2-one
CID 67010643
methyl (E)-2-(acetyloxymethyl)-3-(4-methylphenyl)prop-2-enoate
CID 15526246
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
methyl (Z)-3-(4-methylphenyl)-2-(sulfanylmethyl)prop-2-enoate
CID 42598287
(Z)-3-(chloromethyl)-4-(4-chlorophenyl)but-3-en-2-one
CID 11458843
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid
CID 23443537
1-[(Z)-2,4-dibromobut-1-enyl]-4-methylbenzene
CID 11012144
(E)-4-(4-hydroxyphenyl)-3-methyl-1-(4-methylphenyl)but-3-en-2-one
CID 159020856

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one?
The IUPAC name of (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one (CID 10923040) is (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one?
The canonical SMILES for (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one is CC(=O)/C(=C/c1ccc(C)cc1)CBr.
What is the InChIKey of (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one?
The InChIKey is BCFAXPQDYOUCNP-KPKJPENVSA-N. The full InChI is InChI=1S/C12H13BrO/c1-9-3-5-11(6-4-9)7-12(8-13)10(2)14/h3-7H,8H2,1-2H3/b12-7+.
What are the key properties of (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one?
(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one has a molecular weight of 253.14 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 10923040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).