(E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride

C12H9ClO2 — CID 10353432

IUPAC(E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride
SMILESCc1ccc2oc(/C=C/C(=O)Cl)cc2c1
InChIInChI=1S/C12H9ClO2/c1-8-2-4-11-9(6-8)7-10(15-11)3-5-12(13)14/h2-7H,1H3/b5-3+
InChIKeyCMQUWOFCCIMGRT-HWKANZROSA-N
MW220.66 g/mol
LogP3.52
Rot. Bonds2

About (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride

(E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride (PubChem CID 10353432) has the molecular formula C12H9ClO2 and a molecular weight of 220.66 g/mol. Its IUPAC name is (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride
PubChem CID10353432
Molecular FormulaC12H9ClO2
Molecular Weight220.66 g/mol
Exact Mass220.03
IUPAC Name(E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride
SMILESCc1ccc2oc(/C=C/C(=O)Cl)cc2c1
InChIInChI=1S/C12H9ClO2/c1-8-2-4-11-9(6-8)7-10(15-11)3-5-12(13)14/h2-7H,1H3/b5-3+
InChIKeyCMQUWOFCCIMGRT-HWKANZROSA-N
XLogP3.52
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride?
The IUPAC name of (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride (CID 10353432) is (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride?
The canonical SMILES for (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride is Cc1ccc2oc(/C=C/C(=O)Cl)cc2c1.
What is the InChIKey of (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride?
The InChIKey is CMQUWOFCCIMGRT-HWKANZROSA-N. The full InChI is InChI=1S/C12H9ClO2/c1-8-2-4-11-9(6-8)7-10(15-11)3-5-12(13)14/h2-7H,1H3/b5-3+.
What are the key properties of (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride?
(E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride has a molecular weight of 220.66 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride is sourced from PubChem (CID 10353432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).