(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid

C12H12O3 — CID 75366647

IUPAC(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid
SMILESCc1cc2c(cc1C)/C(=C/C(=O)O)CO2
InChIInChI=1S/C12H12O3/c1-7-3-10-9(5-12(13)14)6-15-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H,13,14)/b9-5+
InChIKeyHXPXXYDBWSKERH-WEVVVXLNSA-N
MW204.22 g/mol
LogP2.16
Rot. Bonds1

About (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid

(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid (PubChem CID 75366647) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid
PubChem CID75366647
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid
SMILESCc1cc2c(cc1C)/C(=C/C(=O)O)CO2
InChIInChI=1S/C12H12O3/c1-7-3-10-9(5-12(13)14)6-15-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H,13,14)/b9-5+
InChIKeyHXPXXYDBWSKERH-WEVVVXLNSA-N
XLogP2.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.16
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 (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid (CID 75366647) is (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid is Cc1cc2c(cc1C)/C(=C/C(=O)O)CO2.
What is the InChIKey of (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid?
The InChIKey is HXPXXYDBWSKERH-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-3-10-9(5-12(13)14)6-15-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H,13,14)/b9-5+.
What are the key properties of (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid?
(2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid has a molecular weight of 204.22 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5,6-dimethyl-1-benzofuran-3-ylidene)acetic acid is sourced from PubChem (CID 75366647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).