(2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile

C9H7Cl2NO — CID 106688190

IUPAC(2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/Cl)c1ccoc1Cl
InChIInChI=1S/C9H7Cl2NO/c1-2-6(5-12)8(10)7-3-4-13-9(7)11/h3-4H,2H2,1H3/b8-6-
InChIKeyOWCDBNLHNAVROO-VURMDHGXSA-N
MW216.07 g/mol
LogP3.82
Rot. Bonds2

About (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile

(2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile (PubChem CID 106688190) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile.

Molecular Properties

Compound Name(2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile
PubChem CID106688190
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name(2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile
SMILESCC/C(C#N)=C(/Cl)c1ccoc1Cl
InChIInChI=1S/C9H7Cl2NO/c1-2-6(5-12)8(10)7-3-4-13-9(7)11/h3-4H,2H2,1H3/b8-6-
InChIKeyOWCDBNLHNAVROO-VURMDHGXSA-N
XLogP3.82
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 53.82
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 (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile?
The IUPAC name of (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile (CID 106688190) is (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile.
What is the SMILES notation for (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile?
The canonical SMILES for (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile is CC/C(C#N)=C(/Cl)c1ccoc1Cl.
What is the InChIKey of (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile?
The InChIKey is OWCDBNLHNAVROO-VURMDHGXSA-N. The full InChI is InChI=1S/C9H7Cl2NO/c1-2-6(5-12)8(10)7-3-4-13-9(7)11/h3-4H,2H2,1H3/b8-6-.
What are the key properties of (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile?
(2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile has a molecular weight of 216.07 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile is sourced from PubChem (CID 106688190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).