1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile

C12H8BrNO — CID 90298932

IUPAC1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2coc3ccc(Br)cc23)CC1
InChIInChI=1S/C12H8BrNO/c13-8-1-2-11-9(5-8)10(6-15-11)12(7-14)3-4-12/h1-2,5-6H,3-4H2
InChIKeyPMKZIGDLCGETNP-UHFFFAOYSA-N
MW262.11 g/mol
LogP3.75
Rot. Bonds1

About 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile

1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile (PubChem CID 90298932) has the molecular formula C12H8BrNO and a molecular weight of 262.11 g/mol. Its IUPAC name is 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile
PubChem CID90298932
Molecular FormulaC12H8BrNO
Molecular Weight262.11 g/mol
Exact Mass260.98
IUPAC Name1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2coc3ccc(Br)cc23)CC1
InChIInChI=1S/C12H8BrNO/c13-8-1-2-11-9(5-8)10(6-15-11)12(7-14)3-4-12/h1-2,5-6H,3-4H2
InChIKeyPMKZIGDLCGETNP-UHFFFAOYSA-N
XLogP3.75
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile (CID 90298932) is 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile is N#CC1(c2coc3ccc(Br)cc23)CC1.
What is the InChIKey of 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile?
The InChIKey is PMKZIGDLCGETNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO/c13-8-1-2-11-9(5-8)10(6-15-11)12(7-14)3-4-12/h1-2,5-6H,3-4H2.
What are the key properties of 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile?
1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile has a molecular weight of 262.11 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1-benzofuran-3-yl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 90298932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).