(2E)-2-(furan-3-ylmethylidene)hexanenitrile

C11H13NO — CID 170857466

IUPAC(2E)-2-(furan-3-ylmethylidene)hexanenitrile
SMILESCCCC/C(C#N)=C\c1ccoc1
InChIInChI=1S/C11H13NO/c1-2-3-4-10(8-12)7-11-5-6-13-9-11/h5-7,9H,2-4H2,1H3/b10-7+
InChIKeyLRSMWNWYSGKYID-JXMROGBWSA-N
MW175.23 g/mol
LogP3.38
Rot. Bonds4

About (2E)-2-(furan-3-ylmethylidene)hexanenitrile

(2E)-2-(furan-3-ylmethylidene)hexanenitrile (PubChem CID 170857466) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2E)-2-(furan-3-ylmethylidene)hexanenitrile.

Molecular Properties

Compound Name(2E)-2-(furan-3-ylmethylidene)hexanenitrile
PubChem CID170857466
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2E)-2-(furan-3-ylmethylidene)hexanenitrile
SMILESCCCC/C(C#N)=C\c1ccoc1
InChIInChI=1S/C11H13NO/c1-2-3-4-10(8-12)7-11-5-6-13-9-11/h5-7,9H,2-4H2,1H3/b10-7+
InChIKeyLRSMWNWYSGKYID-JXMROGBWSA-N
XLogP3.38
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 53.38
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 (2E)-2-(furan-3-ylmethylidene)hexanenitrile?
The IUPAC name of (2E)-2-(furan-3-ylmethylidene)hexanenitrile (CID 170857466) is (2E)-2-(furan-3-ylmethylidene)hexanenitrile.
What is the SMILES notation for (2E)-2-(furan-3-ylmethylidene)hexanenitrile?
The canonical SMILES for (2E)-2-(furan-3-ylmethylidene)hexanenitrile is CCCC/C(C#N)=C\c1ccoc1.
What is the InChIKey of (2E)-2-(furan-3-ylmethylidene)hexanenitrile?
The InChIKey is LRSMWNWYSGKYID-JXMROGBWSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-3-4-10(8-12)7-11-5-6-13-9-11/h5-7,9H,2-4H2,1H3/b10-7+.
What are the key properties of (2E)-2-(furan-3-ylmethylidene)hexanenitrile?
(2E)-2-(furan-3-ylmethylidene)hexanenitrile has a molecular weight of 175.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(furan-3-ylmethylidene)hexanenitrile is sourced from PubChem (CID 170857466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).