methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate

C12H11ClO4 — CID 23285629

IUPACmethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1cc2c(cc1Cl)OCO2)C(=O)OC
InChIInChI=1S/C12H11ClO4/c1-7(12(14)15-2)3-8-4-10-11(5-9(8)13)17-6-16-10/h4-5H,1,3,6H2,2H3
InChIKeyQYFJGSDFQWPQPQ-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate

methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate (PubChem CID 23285629) has the molecular formula C12H11ClO4 and a molecular weight of 254.67 g/mol. Its IUPAC name is methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
PubChem CID23285629
Molecular FormulaC12H11ClO4
Molecular Weight254.67 g/mol
Exact Mass254.03
IUPAC Namemethyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate
SMILESC=C(Cc1cc2c(cc1Cl)OCO2)C(=O)OC
InChIInChI=1S/C12H11ClO4/c1-7(12(14)15-2)3-8-4-10-11(5-9(8)13)17-6-16-10/h4-5H,1,3,6H2,2H3
InChIKeyQYFJGSDFQWPQPQ-UHFFFAOYSA-N
XLogP2.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate (CID 23285629) is methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate is C=C(Cc1cc2c(cc1Cl)OCO2)C(=O)OC.
What is the InChIKey of methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
The InChIKey is QYFJGSDFQWPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO4/c1-7(12(14)15-2)3-8-4-10-11(5-9(8)13)17-6-16-10/h4-5H,1,3,6H2,2H3.
What are the key properties of methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate?
methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate has a molecular weight of 254.67 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]prop-2-enoate is sourced from PubChem (CID 23285629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).