3-chloroprop-1-ene;methyl prop-2-enoate

C7H11ClO2 — CID 19001181

IUPAC3-chloroprop-1-ene;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CCCl
InChIInChI=1S/C4H6O2.C3H5Cl/c1-3-4(5)6-2;1-2-3-4/h3H,1H2,2H3;2H,1,3H2
InChIKeyPXUFYNGGLXEQSX-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.76
Rot. Bonds2

About 3-chloroprop-1-ene;methyl prop-2-enoate

3-chloroprop-1-ene;methyl prop-2-enoate (PubChem CID 19001181) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is 3-chloroprop-1-ene;methyl prop-2-enoate.

Molecular Properties

Compound Name3-chloroprop-1-ene;methyl prop-2-enoate
PubChem CID19001181
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Name3-chloroprop-1-ene;methyl prop-2-enoate
SMILESC=CC(=O)OC.C=CCCl
InChIInChI=1S/C4H6O2.C3H5Cl/c1-3-4(5)6-2;1-2-3-4/h3H,1H2,2H3;2H,1,3H2
InChIKeyPXUFYNGGLXEQSX-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(methyl prop-2-enoate);propane
CID 160610529
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CID 122698237
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Frequently Asked Questions

What is the IUPAC name of 3-chloroprop-1-ene;methyl prop-2-enoate?
The IUPAC name of 3-chloroprop-1-ene;methyl prop-2-enoate (CID 19001181) is 3-chloroprop-1-ene;methyl prop-2-enoate.
What is the SMILES notation for 3-chloroprop-1-ene;methyl prop-2-enoate?
The canonical SMILES for 3-chloroprop-1-ene;methyl prop-2-enoate is C=CC(=O)OC.C=CCCl.
What is the InChIKey of 3-chloroprop-1-ene;methyl prop-2-enoate?
The InChIKey is PXUFYNGGLXEQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H5Cl/c1-3-4(5)6-2;1-2-3-4/h3H,1H2,2H3;2H,1,3H2.
What are the key properties of 3-chloroprop-1-ene;methyl prop-2-enoate?
3-chloroprop-1-ene;methyl prop-2-enoate has a molecular weight of 162.62 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloroprop-1-ene;methyl prop-2-enoate is sourced from PubChem (CID 19001181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).