3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile

C15H12ClNO — CID 76922329

IUPAC3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile
SMILESCc1cc(C(Cl)=C(C#N)c2ccccc2)c(C)o1
InChIInChI=1S/C15H12ClNO/c1-10-8-13(11(2)18-10)15(16)14(9-17)12-6-4-3-5-7-12/h3-8H,1-2H3
InChIKeyCYRRHCVIZCBKGW-UHFFFAOYSA-N
MW257.72 g/mol
LogP4.53
Rot. Bonds2

About 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile

3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile (PubChem CID 76922329) has the molecular formula C15H12ClNO and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile
PubChem CID76922329
Molecular FormulaC15H12ClNO
Molecular Weight257.72 g/mol
Exact Mass257.06
IUPAC Name3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile
SMILESCc1cc(C(Cl)=C(C#N)c2ccccc2)c(C)o1
InChIInChI=1S/C15H12ClNO/c1-10-8-13(11(2)18-10)15(16)14(9-17)12-6-4-3-5-7-12/h3-8H,1-2H3
InChIKeyCYRRHCVIZCBKGW-UHFFFAOYSA-N
XLogP4.53
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile (CID 76922329) is 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile is Cc1cc(C(Cl)=C(C#N)c2ccccc2)c(C)o1.
What is the InChIKey of 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile?
The InChIKey is CYRRHCVIZCBKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO/c1-10-8-13(11(2)18-10)15(16)14(9-17)12-6-4-3-5-7-12/h3-8H,1-2H3.
What are the key properties of 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile?
3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile has a molecular weight of 257.72 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 76922329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).