1-chloro-2-ethenylbenzene;methyl prop-2-enoate

C12H13ClO2 — CID 174899210

IUPAC1-chloro-2-ethenylbenzene;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=Cc1ccccc1Cl
InChIInChI=1S/C8H7Cl.C4H6O2/c1-2-7-5-3-4-6-8(7)9;1-3-4(5)6-2/h2-6H,1H2;3H,1H2,2H3
InChIKeyCRUDAKWGQZUPNA-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.33
Rot. Bonds2

About 1-chloro-2-ethenylbenzene;methyl prop-2-enoate

1-chloro-2-ethenylbenzene;methyl prop-2-enoate (PubChem CID 174899210) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is 1-chloro-2-ethenylbenzene;methyl prop-2-enoate.

Molecular Properties

Compound Name1-chloro-2-ethenylbenzene;methyl prop-2-enoate
PubChem CID174899210
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Name1-chloro-2-ethenylbenzene;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=Cc1ccccc1Cl
InChIInChI=1S/C8H7Cl.C4H6O2/c1-2-7-5-3-4-6-8(7)9;1-3-4(5)6-2/h2-6H,1H2;3H,1H2,2H3
InChIKeyCRUDAKWGQZUPNA-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-ethenylbenzene;nitrous acid
CID 174491122
azane;methyl prop-2-enoate;styrene
CID 70448676
methyl prop-2-enoate;prop-1-en-2-ylbenzene
CID 18185793
1-chloro-2-ethenylbenzene;sulfuryl dichloride
CID 157063398
benzene;ethene;methyl prop-2-enoate
CID 174897686
benzene-1,4-diol;bis(methyl prop-2-enoate)
CID 174482971
benzene-1,4-diol;methyl prop-2-enoate
CID 161143106
methyl prop-2-enoate;prop-2-enamide;styrene
CID 160521380
ethenyl benzoate;methyl prop-2-enoate
CID 174376809
1-chloro-2-ethenylbenzene;pentane
CID 174548012
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
methyl prop-2-enoate;sulfuric acid
CID 174506127

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-ethenylbenzene;methyl prop-2-enoate?
The IUPAC name of 1-chloro-2-ethenylbenzene;methyl prop-2-enoate (CID 174899210) is 1-chloro-2-ethenylbenzene;methyl prop-2-enoate.
What is the SMILES notation for 1-chloro-2-ethenylbenzene;methyl prop-2-enoate?
The canonical SMILES for 1-chloro-2-ethenylbenzene;methyl prop-2-enoate is C=CC(=O)OC.C=Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-ethenylbenzene;methyl prop-2-enoate?
The InChIKey is CRUDAKWGQZUPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl.C4H6O2/c1-2-7-5-3-4-6-8(7)9;1-3-4(5)6-2/h2-6H,1H2;3H,1H2,2H3.
What are the key properties of 1-chloro-2-ethenylbenzene;methyl prop-2-enoate?
1-chloro-2-ethenylbenzene;methyl prop-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethenylbenzene;methyl prop-2-enoate is sourced from PubChem (CID 174899210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).