(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile

C8H8N2O2 — CID 6184483

IUPAC(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile
SMILESCC1=C(N)/C(=C(/C)C#N)OC1=O
InChIInChI=1S/C8H8N2O2/c1-4(3-9)7-6(10)5(2)8(11)12-7/h10H2,1-2H3/b7-4+
InChIKeyGJZJARZWJZYKBK-QPJJXVBHSA-N
MW164.16 g/mol
LogP0.57
Rot. Bonds

About (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile

(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile (PubChem CID 6184483) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile.

Molecular Properties

Compound Name(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile
PubChem CID6184483
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile
SMILESCC1=C(N)/C(=C(/C)C#N)OC1=O
InChIInChI=1S/C8H8N2O2/c1-4(3-9)7-6(10)5(2)8(11)12-7/h10H2,1-2H3/b7-4+
InChIKeyGJZJARZWJZYKBK-QPJJXVBHSA-N
XLogP0.57
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile?
The IUPAC name of (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile (CID 6184483) is (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile.
What is the SMILES notation for (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile?
The canonical SMILES for (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile is CC1=C(N)/C(=C(/C)C#N)OC1=O.
What is the InChIKey of (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile?
The InChIKey is GJZJARZWJZYKBK-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-4(3-9)7-6(10)5(2)8(11)12-7/h10H2,1-2H3/b7-4+.
What are the key properties of (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile?
(2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile has a molecular weight of 164.16 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-amino-4-methyl-5-oxofuran-2-ylidene)propanenitrile is sourced from PubChem (CID 6184483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).