3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile

C12H7Cl2NO2 — CID 113399659

IUPAC3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1OC/C(Cl)=C\Cl
InChIInChI=1S/C12H7Cl2NO2/c13-5-8(14)7-16-12-9-3-1-2-4-10(9)17-11(12)6-15/h1-5H,7H2/b8-5+
InChIKeyZUPWTPKAWNLNAT-VMPITWQZSA-N
MW268.10 g/mol
LogP4.00
Rot. Bonds3

About 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile

3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile (PubChem CID 113399659) has the molecular formula C12H7Cl2NO2 and a molecular weight of 268.10 g/mol. Its IUPAC name is 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile
PubChem CID113399659
Molecular FormulaC12H7Cl2NO2
Molecular Weight268.10 g/mol
Exact Mass266.99
IUPAC Name3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1OC/C(Cl)=C\Cl
InChIInChI=1S/C12H7Cl2NO2/c13-5-8(14)7-16-12-9-3-1-2-4-10(9)17-11(12)6-15/h1-5H,7H2/b8-5+
InChIKeyZUPWTPKAWNLNAT-VMPITWQZSA-N
XLogP4.00
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.10
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile (CID 113399659) is 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile is N#Cc1oc2ccccc2c1OC/C(Cl)=C\Cl.
What is the InChIKey of 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile?
The InChIKey is ZUPWTPKAWNLNAT-VMPITWQZSA-N. The full InChI is InChI=1S/C12H7Cl2NO2/c13-5-8(14)7-16-12-9-3-1-2-4-10(9)17-11(12)6-15/h1-5H,7H2/b8-5+.
What are the key properties of 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile?
3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile has a molecular weight of 268.10 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2,3-dichloroprop-2-enoxy]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 113399659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).