(E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile

C11H6ClNO — CID 19611650

IUPAC(E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc(Cl)c2occc12
InChIInChI=1S/C11H6ClNO/c12-10-4-3-8(2-1-6-13)9-5-7-14-11(9)10/h1-5,7H/b2-1+
InChIKeyCMSSCJVVDFYXRO-OWOJBTEDSA-N
MW203.63 g/mol
LogP3.62
Rot. Bonds1

About (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile

(E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile (PubChem CID 19611650) has the molecular formula C11H6ClNO and a molecular weight of 203.63 g/mol. Its IUPAC name is (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile
PubChem CID19611650
Molecular FormulaC11H6ClNO
Molecular Weight203.63 g/mol
Exact Mass203.01
IUPAC Name(E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile
SMILESN#C/C=C/c1ccc(Cl)c2occc12
InChIInChI=1S/C11H6ClNO/c12-10-4-3-8(2-1-6-13)9-5-7-14-11(9)10/h1-5,7H/b2-1+
InChIKeyCMSSCJVVDFYXRO-OWOJBTEDSA-N
XLogP3.62
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 53.62
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 (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile (CID 19611650) is (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile is N#C/C=C/c1ccc(Cl)c2occc12.
What is the InChIKey of (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile?
The InChIKey is CMSSCJVVDFYXRO-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H6ClNO/c12-10-4-3-8(2-1-6-13)9-5-7-14-11(9)10/h1-5,7H/b2-1+.
What are the key properties of (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile?
(E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile has a molecular weight of 203.63 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1-benzofuran-4-yl)prop-2-enenitrile is sourced from PubChem (CID 19611650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).