1-phenylethenyl 2-chloroacetate

C10H9ClO2 — CID 13032777

IUPAC1-phenylethenyl 2-chloroacetate
SMILESC=C(OC(=O)CCl)c1ccccc1
InChIInChI=1S/C10H9ClO2/c1-8(13-10(12)7-11)9-5-3-2-4-6-9/h2-6H,1,7H2
InChIKeyXIWAMKMZUPUMQU-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.44
Rot. Bonds3

About 1-phenylethenyl 2-chloroacetate

1-phenylethenyl 2-chloroacetate (PubChem CID 13032777) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is 1-phenylethenyl 2-chloroacetate.

Molecular Properties

Compound Name1-phenylethenyl 2-chloroacetate
PubChem CID13032777
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name1-phenylethenyl 2-chloroacetate
SMILESC=C(OC(=O)CCl)c1ccccc1
InChIInChI=1S/C10H9ClO2/c1-8(13-10(12)7-11)9-5-3-2-4-6-9/h2-6H,1,7H2
InChIKeyXIWAMKMZUPUMQU-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

bis(1-phenylethenyl) propanedioate
CID 89421618
bis(1-phenylethenyl) (Z)-but-2-enedioate
CID 174301513
ethyl 1-phenylethenyl carbonate
CID 10081285
1-but-1-en-2-yloxyethenylbenzene
CID 147866453
benzamido 2-chloroacetate
CID 172559577
1-phenylethenyl but-2-enoate
CID 68623165
1-chloroethenyl 2-chloroacetate
CID 174342485
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
[(2-chloroacetyl)oxy-triphenyl-λ5-stibanyl] 2-chloroacetate
CID 16683776
benzyl 2-chloroacetate
CID 8786
[(E)-3-(chloromethyl)-2-ethylpent-2-enyl] benzoate
CID 70613107
2-chloroethyl 2-phenylprop-2-enoate
CID 56997241

Frequently Asked Questions

What is the IUPAC name of 1-phenylethenyl 2-chloroacetate?
The IUPAC name of 1-phenylethenyl 2-chloroacetate (CID 13032777) is 1-phenylethenyl 2-chloroacetate.
What is the SMILES notation for 1-phenylethenyl 2-chloroacetate?
The canonical SMILES for 1-phenylethenyl 2-chloroacetate is C=C(OC(=O)CCl)c1ccccc1.
What is the InChIKey of 1-phenylethenyl 2-chloroacetate?
The InChIKey is XIWAMKMZUPUMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-8(13-10(12)7-11)9-5-3-2-4-6-9/h2-6H,1,7H2.
What are the key properties of 1-phenylethenyl 2-chloroacetate?
1-phenylethenyl 2-chloroacetate has a molecular weight of 196.63 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethenyl 2-chloroacetate is sourced from PubChem (CID 13032777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).