2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid

C11H8BrClO3 — CID 90190872

IUPAC2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1Cc2c(Cl)cc(Br)cc2O1
InChIInChI=1S/C11H8BrClO3/c1-5(11(14)15)9-4-7-8(13)2-6(12)3-10(7)16-9/h2-3,9H,1,4H2,(H,14,15)
InChIKeyRVNSBJILETWYRT-UHFFFAOYSA-N
MW303.54 g/mol
LogP3.05
Rot. Bonds2

About 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid

2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid (PubChem CID 90190872) has the molecular formula C11H8BrClO3 and a molecular weight of 303.54 g/mol. Its IUPAC name is 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid
PubChem CID90190872
Molecular FormulaC11H8BrClO3
Molecular Weight303.54 g/mol
Exact Mass301.93
IUPAC Name2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)C1Cc2c(Cl)cc(Br)cc2O1
InChIInChI=1S/C11H8BrClO3/c1-5(11(14)15)9-4-7-8(13)2-6(12)3-10(7)16-9/h2-3,9H,1,4H2,(H,14,15)
InChIKeyRVNSBJILETWYRT-UHFFFAOYSA-N
XLogP3.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid?
The IUPAC name of 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid (CID 90190872) is 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid is C=C(C(=O)O)C1Cc2c(Cl)cc(Br)cc2O1.
What is the InChIKey of 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid?
The InChIKey is RVNSBJILETWYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO3/c1-5(11(14)15)9-4-7-8(13)2-6(12)3-10(7)16-9/h2-3,9H,1,4H2,(H,14,15).
What are the key properties of 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid?
2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid has a molecular weight of 303.54 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-chloro-2,3-dihydro-1-benzofuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 90190872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).