2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile

C12H10BrNO2 — CID 68714075

IUPAC2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile
SMILESCOc1c(C#N)ccc2oc(CBr)c(C)c12
InChIInChI=1S/C12H10BrNO2/c1-7-10(5-13)16-9-4-3-8(6-14)12(15-2)11(7)9/h3-4H,5H2,1-2H3
InChIKeyQVRNFNKUVKZUGD-UHFFFAOYSA-N
MW280.12 g/mol
LogP3.52
Rot. Bonds2

About 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile

2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile (PubChem CID 68714075) has the molecular formula C12H10BrNO2 and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile
PubChem CID68714075
Molecular FormulaC12H10BrNO2
Molecular Weight280.12 g/mol
Exact Mass278.99
IUPAC Name2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile
SMILESCOc1c(C#N)ccc2oc(CBr)c(C)c12
InChIInChI=1S/C12H10BrNO2/c1-7-10(5-13)16-9-4-3-8(6-14)12(15-2)11(7)9/h3-4H,5H2,1-2H3
InChIKeyQVRNFNKUVKZUGD-UHFFFAOYSA-N
XLogP3.52
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile (CID 68714075) is 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile is COc1c(C#N)ccc2oc(CBr)c(C)c12.
What is the InChIKey of 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile?
The InChIKey is QVRNFNKUVKZUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2/c1-7-10(5-13)16-9-4-3-8(6-14)12(15-2)11(7)9/h3-4H,5H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile?
2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile has a molecular weight of 280.12 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-methoxy-3-methyl-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 68714075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).