2-[(5-methylfuran-3-yl)methylidene]propanedinitrile

C9H6N2O — CID 154883998

IUPAC2-[(5-methylfuran-3-yl)methylidene]propanedinitrile
SMILESCc1cc(C=C(C#N)C#N)co1
InChIInChI=1S/C9H6N2O/c1-7-2-8(6-12-7)3-9(4-10)5-11/h2-3,6H,1H3
InChIKeyMWPFGEJOHOIVRY-UHFFFAOYSA-N
MW158.16 g/mol
LogP2.02
Rot. Bonds1

About 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile

2-[(5-methylfuran-3-yl)methylidene]propanedinitrile (PubChem CID 154883998) has the molecular formula C9H6N2O and a molecular weight of 158.16 g/mol. Its IUPAC name is 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-methylfuran-3-yl)methylidene]propanedinitrile
PubChem CID154883998
Molecular FormulaC9H6N2O
Molecular Weight158.16 g/mol
Exact Mass158.05
IUPAC Name2-[(5-methylfuran-3-yl)methylidene]propanedinitrile
SMILESCc1cc(C=C(C#N)C#N)co1
InChIInChI=1S/C9H6N2O/c1-7-2-8(6-12-7)3-9(4-10)5-11/h2-3,6H,1H3
InChIKeyMWPFGEJOHOIVRY-UHFFFAOYSA-N
XLogP2.02
TPSA60.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile (CID 154883998) is 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile is Cc1cc(C=C(C#N)C#N)co1.
What is the InChIKey of 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile?
The InChIKey is MWPFGEJOHOIVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O/c1-7-2-8(6-12-7)3-9(4-10)5-11/h2-3,6H,1H3.
What are the key properties of 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile?
2-[(5-methylfuran-3-yl)methylidene]propanedinitrile has a molecular weight of 158.16 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylfuran-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 154883998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).