2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile

C12H13N3 — CID 143343707

IUPAC2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile
SMILESC=C(C#N)C1=CC=NC(=C)N1/C(C)=C\C
InChIInChI=1S/C12H13N3/c1-5-10(3)15-11(4)14-7-6-12(15)9(2)8-13/h5-7H,2,4H2,1,3H3/b10-5-
InChIKeyVOHIRIUQYWXHJI-YHYXMXQVSA-N
MW199.26 g/mol
LogP2.73
Rot. Bonds2

About 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile

2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile (PubChem CID 143343707) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile
PubChem CID143343707
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile
SMILESC=C(C#N)C1=CC=NC(=C)N1/C(C)=C\C
InChIInChI=1S/C12H13N3/c1-5-10(3)15-11(4)14-7-6-12(15)9(2)8-13/h5-7H,2,4H2,1,3H3/b10-5-
InChIKeyVOHIRIUQYWXHJI-YHYXMXQVSA-N
XLogP2.73
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.73
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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Related Compounds

2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane
CID 143343706

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile?
The IUPAC name of 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile (CID 143343707) is 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile is C=C(C#N)C1=CC=NC(=C)N1/C(C)=C\C.
What is the InChIKey of 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile?
The InChIKey is VOHIRIUQYWXHJI-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H13N3/c1-5-10(3)15-11(4)14-7-6-12(15)9(2)8-13/h5-7H,2,4H2,1,3H3/b10-5-.
What are the key properties of 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile?
2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile has a molecular weight of 199.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile is sourced from PubChem (CID 143343707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).