5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile

C13H12ClNO — CID 62380310

IUPAC5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile
SMILESCC(C)Cc1c(C#N)oc2ccc(Cl)cc12
InChIInChI=1S/C13H12ClNO/c1-8(2)5-10-11-6-9(14)3-4-12(11)16-13(10)7-15/h3-4,6,8H,5H2,1-2H3
InChIKeyGPSPMVBSSWTRCT-UHFFFAOYSA-N
MW233.70 g/mol
LogP4.16
Rot. Bonds2

About 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile

5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile (PubChem CID 62380310) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile
PubChem CID62380310
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile
SMILESCC(C)Cc1c(C#N)oc2ccc(Cl)cc12
InChIInChI=1S/C13H12ClNO/c1-8(2)5-10-11-6-9(14)3-4-12(11)16-13(10)7-15/h3-4,6,8H,5H2,1-2H3
InChIKeyGPSPMVBSSWTRCT-UHFFFAOYSA-N
XLogP4.16
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile?
The IUPAC name of 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile (CID 62380310) is 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile?
The canonical SMILES for 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile is CC(C)Cc1c(C#N)oc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile?
The InChIKey is GPSPMVBSSWTRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-8(2)5-10-11-6-9(14)3-4-12(11)16-13(10)7-15/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile?
5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile has a molecular weight of 233.70 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-methylpropyl)-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 62380310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).