(E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one

C12H11BrO2 — CID 12554455

IUPAC(E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
SMILESCC1(C(=O)/C=C/c2ccc(Br)cc2)CO1
InChIInChI=1S/C12H11BrO2/c1-12(8-15-12)11(14)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3/b7-4+
InChIKeyQSPYQLAINYEZKO-QPJJXVBHSA-N
MW267.12 g/mol
LogP2.82
Rot. Bonds3

About (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one (PubChem CID 12554455) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
PubChem CID12554455
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name(E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one
SMILESCC1(C(=O)/C=C/c2ccc(Br)cc2)CO1
InChIInChI=1S/C12H11BrO2/c1-12(8-15-12)11(14)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3/b7-4+
InChIKeyQSPYQLAINYEZKO-QPJJXVBHSA-N
XLogP2.82
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
CID 5127600
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
(E)-5-(4-bromophenyl)pent-4-en-2-one
CID 131239748
(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 114550381
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
(E)-3-(4-bromophenyl)-N-morpholin-4-ylprop-2-enamide
CID 903165
6-[3-(4-bromophenyl)prop-2-enoyl]-3,6-dihydroxycyclohexa-2,4-diene-1-carbonitrile
CID 67833194
methyl (2E,4Z)-5-(4-bromophenyl)penta-2,4-dienoate
CID 92525134
3-(4-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 3733090
(E)-3-(4-bromophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
CID 107406527
3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109962
2-(4-bromophenyl)ethenyl 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 151318040

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one (CID 12554455) is (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one is CC1(C(=O)/C=C/c2ccc(Br)cc2)CO1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one?
The InChIKey is QSPYQLAINYEZKO-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-12(8-15-12)11(14)7-4-9-2-5-10(13)6-3-9/h2-7H,8H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one has a molecular weight of 267.12 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-(2-methyloxiran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 12554455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).