3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one

C11H11BrO2 — CID 11482230

IUPAC3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3
InChIKeyKXTAJGXDNMFADL-UHFFFAOYSA-N
MW255.11 g/mol
LogP2.63
Rot. Bonds3

About 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one

3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one (PubChem CID 11482230) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
PubChem CID11482230
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one
SMILESC=C(C(C)=O)C(O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3
InChIKeyKXTAJGXDNMFADL-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(R)-(4-chlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 71366896
tert-butyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 11301442
3-[hydroxy-(4-nitrophenyl)methyl]but-3-en-2-one
CID 11138668
4-bromobenzaldehyde;methyl 2-[(4-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 160757288
2-(4-bromophenyl)-2-hydroxyacetate
CID 3613236
3-(4-bromophenyl)pentane-2,4-dione
CID 14816158
(1R)-1-(4-bromophenyl)-2-methylidenebut-3-en-1-ol
CID 102412328
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
(3R,4S)-4-(4-bromophenyl)-4-hydroxy-3-methylbutan-2-one
CID 129404262
2-[hydroxy-(4-methylphenyl)methyl]prop-2-enoate
CID 131744273
(E,5S)-5-(4-bromophenyl)-5-hydroxypent-3-en-2-one
CID 124638004
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one?
The IUPAC name of 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one (CID 11482230) is 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one.
What is the SMILES notation for 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one?
The canonical SMILES for 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one is C=C(C(C)=O)C(O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one?
The InChIKey is KXTAJGXDNMFADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-7(8(2)13)11(14)9-3-5-10(12)6-4-9/h3-6,11,14H,1H2,2H3.
What are the key properties of 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one?
3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one has a molecular weight of 255.11 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-hydroxymethyl]but-3-en-2-one is sourced from PubChem (CID 11482230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).