2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile

C11H9NO2 — CID 71437088

IUPAC2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile
SMILESCOc1ccc2c(c1)C(=CC#N)CO2
InChIInChI=1S/C11H9NO2/c1-13-9-2-3-11-10(6-9)8(4-5-12)7-14-11/h2-4,6H,7H2,1H3
InChIKeyOLTUJBVTUMWDIM-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.99
Rot. Bonds1

About 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile

2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile (PubChem CID 71437088) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile
PubChem CID71437088
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile
SMILESCOc1ccc2c(c1)C(=CC#N)CO2
InChIInChI=1S/C11H9NO2/c1-13-9-2-3-11-10(6-9)8(4-5-12)7-14-11/h2-4,6H,7H2,1H3
InChIKeyOLTUJBVTUMWDIM-UHFFFAOYSA-N
XLogP1.99
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6449188
2-methoxy-6H-benzo[c]chromene
CID 10798586
(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one
CID 24662432
(3E)-3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 31762948
3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 74618182
7,15-dimethoxy-11-oxatetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
CID 102343711
6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one
CID 54513689
(3E)-6-methoxy-3-(pyridin-2-ylmethylidene)chromen-4-one
CID 67592232
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
(2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile
CID 70237051
(3Z)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6444482
6-methoxy-1-benzofuran-3-one
CID 585368

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile?
The IUPAC name of 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile (CID 71437088) is 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile?
The canonical SMILES for 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile is COc1ccc2c(c1)C(=CC#N)CO2.
What is the InChIKey of 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile?
The InChIKey is OLTUJBVTUMWDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c1-13-9-2-3-11-10(6-9)8(4-5-12)7-14-11/h2-4,6H,7H2,1H3.
What are the key properties of 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile?
2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1-benzofuran-3-ylidene)acetonitrile is sourced from PubChem (CID 71437088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).