(E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile

C10H9N3O — CID 143421482

IUPAC(E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile
SMILESC=c1[nH]c(=O)cn/c1=C/C(C#N)=C\C
InChIInChI=1S/C10H9N3O/c1-3-8(5-11)4-9-7(2)13-10(14)6-12-9/h3-4,6H,2H2,1H3,(H,13,14)/b8-3+,9-4+
InChIKeyFAANIUVWATWYDJ-BQYBEJQRSA-N
MW187.20 g/mol
LogP-0.57
Rot. Bonds1

About (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile

(E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile (PubChem CID 143421482) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile
PubChem CID143421482
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name(E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile
SMILESC=c1[nH]c(=O)cn/c1=C/C(C#N)=C\C
InChIInChI=1S/C10H9N3O/c1-3-8(5-11)4-9-7(2)13-10(14)6-12-9/h3-4,6H,2H2,1H3,(H,13,14)/b8-3+,9-4+
InChIKeyFAANIUVWATWYDJ-BQYBEJQRSA-N
XLogP-0.57
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
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 (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile?
The IUPAC name of (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile (CID 143421482) is (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile?
The canonical SMILES for (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile is C=c1[nH]c(=O)cn/c1=C/C(C#N)=C\C.
What is the InChIKey of (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile?
The InChIKey is FAANIUVWATWYDJ-BQYBEJQRSA-N. The full InChI is InChI=1S/C10H9N3O/c1-3-8(5-11)4-9-7(2)13-10(14)6-12-9/h3-4,6H,2H2,1H3,(H,13,14)/b8-3+,9-4+.
What are the key properties of (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile?
(E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile has a molecular weight of 187.20 g/mol, XLogP of -0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-(3-methylidene-5-oxopyrazin-2-ylidene)methyl]but-2-enenitrile is sourced from PubChem (CID 143421482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).