2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one

C12H13ClO2 — CID 11957929

IUPAC2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one
SMILESC=C(C(=O)CC)C(O)c1ccccc1Cl
InChIInChI=1S/C12H13ClO2/c1-3-11(14)8(2)12(15)9-6-4-5-7-10(9)13/h4-7,12,15H,2-3H2,1H3
InChIKeyVIWUCOVDVUPIBI-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.91
Rot. Bonds4

About 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one

2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one (PubChem CID 11957929) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one
PubChem CID11957929
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one
SMILESC=C(C(=O)CC)C(O)c1ccccc1Cl
InChIInChI=1S/C12H13ClO2/c1-3-11(14)8(2)12(15)9-6-4-5-7-10(9)13/h4-7,12,15H,2-3H2,1H3
InChIKeyVIWUCOVDVUPIBI-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.91
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

2-Chloromandelic acid
CID 97720
2-(Hydroxy-phenylmethyl)cyclopent-2-en-1-one
CID 11030566
Cyclohexanone, 2-(p-chloro-alpha-hydroxybenzyl)-
CID 3045878
(-)-2-Chloromandelic acid
CID 2733641
1-(2-Chlorophenyl)ethanol
CID 26082
Stk329392
CID 11041240
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
(S)-2-Chloromandelic acid
CID 6922874
(1S)-1-(2-chlorophenyl)ethan-1-ol
CID 6999091
(1R)-1-(2-chlorophenyl)ethan-1-ol
CID 6999092
4-Chlorobenzoin
CID 13548305
2-(2-Chlorophenyl)-2-hydroxycyclohexan-1-one
CID 129318411

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one?
The IUPAC name of 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one (CID 11957929) is 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one.
What is the SMILES notation for 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one?
The canonical SMILES for 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one is C=C(C(=O)CC)C(O)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one?
The InChIKey is VIWUCOVDVUPIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-11(14)8(2)12(15)9-6-4-5-7-10(9)13/h4-7,12,15H,2-3H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one?
2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one has a molecular weight of 224.69 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)-hydroxymethyl]pent-1-en-3-one is sourced from PubChem (CID 11957929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).