2-(4-chloro-1-benzofuran-3-yl)acetonitrile

C10H6ClNO — CID 57127008

IUPAC2-(4-chloro-1-benzofuran-3-yl)acetonitrile
SMILESN#CCc1coc2cccc(Cl)c12
InChIInChI=1S/C10H6ClNO/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6H,4H2
InChIKeyPVXXVMDMHQWOOX-UHFFFAOYSA-N
MW191.62 g/mol
LogP3.15
Rot. Bonds1

About 2-(4-chloro-1-benzofuran-3-yl)acetonitrile

2-(4-chloro-1-benzofuran-3-yl)acetonitrile (PubChem CID 57127008) has the molecular formula C10H6ClNO and a molecular weight of 191.62 g/mol. Its IUPAC name is 2-(4-chloro-1-benzofuran-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-1-benzofuran-3-yl)acetonitrile
PubChem CID57127008
Molecular FormulaC10H6ClNO
Molecular Weight191.62 g/mol
Exact Mass191.01
IUPAC Name2-(4-chloro-1-benzofuran-3-yl)acetonitrile
SMILESN#CCc1coc2cccc(Cl)c12
InChIInChI=1S/C10H6ClNO/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6H,4H2
InChIKeyPVXXVMDMHQWOOX-UHFFFAOYSA-N
XLogP3.15
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-benzofuran-3-yl)acetonitrile?
The IUPAC name of 2-(4-chloro-1-benzofuran-3-yl)acetonitrile (CID 57127008) is 2-(4-chloro-1-benzofuran-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-chloro-1-benzofuran-3-yl)acetonitrile?
The canonical SMILES for 2-(4-chloro-1-benzofuran-3-yl)acetonitrile is N#CCc1coc2cccc(Cl)c12.
What is the InChIKey of 2-(4-chloro-1-benzofuran-3-yl)acetonitrile?
The InChIKey is PVXXVMDMHQWOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO/c11-8-2-1-3-9-10(8)7(4-5-12)6-13-9/h1-3,6H,4H2.
What are the key properties of 2-(4-chloro-1-benzofuran-3-yl)acetonitrile?
2-(4-chloro-1-benzofuran-3-yl)acetonitrile has a molecular weight of 191.62 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-benzofuran-3-yl)acetonitrile is sourced from PubChem (CID 57127008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).