3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile

C13H11Cl2NO — CID 63488195

IUPAC3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile
SMILESCC(C)(C)c1c(C#N)oc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C13H11Cl2NO/c1-13(2,3)11-8-4-7(14)5-9(15)12(8)17-10(11)6-16/h4-5H,1-3H3
InChIKeyMHIRLAQRAMCBSV-UHFFFAOYSA-N
MW268.14 g/mol
LogP4.91
Rot. Bonds

About 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile

3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile (PubChem CID 63488195) has the molecular formula C13H11Cl2NO and a molecular weight of 268.14 g/mol. Its IUPAC name is 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile
PubChem CID63488195
Molecular FormulaC13H11Cl2NO
Molecular Weight268.14 g/mol
Exact Mass267.02
IUPAC Name3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile
SMILESCC(C)(C)c1c(C#N)oc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C13H11Cl2NO/c1-13(2,3)11-8-4-7(14)5-9(15)12(8)17-10(11)6-16/h4-5H,1-3H3
InChIKeyMHIRLAQRAMCBSV-UHFFFAOYSA-N
XLogP4.91
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile (CID 63488195) is 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile is CC(C)(C)c1c(C#N)oc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile?
The InChIKey is MHIRLAQRAMCBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO/c1-13(2,3)11-8-4-7(14)5-9(15)12(8)17-10(11)6-16/h4-5H,1-3H3.
What are the key properties of 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile?
3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile has a molecular weight of 268.14 g/mol, XLogP of 4.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,7-dichloro-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 63488195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).