6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile

C9H11N3 — CID 166651473

IUPAC6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile
SMILESC/C=C(\C)C1=NC=NC(C#N)C1
InChIInChI=1S/C9H11N3/c1-3-7(2)9-4-8(5-10)11-6-12-9/h3,6,8H,4H2,1-2H3/b7-3+
InChIKeyYNYLBVGGZDMQHH-XVNBXDOJSA-N
MW161.21 g/mol
LogP1.72
Rot. Bonds1

About 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile

6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile (PubChem CID 166651473) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile
PubChem CID166651473
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile
SMILESC/C=C(\C)C1=NC=NC(C#N)C1
InChIInChI=1S/C9H11N3/c1-3-7(2)9-4-8(5-10)11-6-12-9/h3,6,8H,4H2,1-2H3/b7-3+
InChIKeyYNYLBVGGZDMQHH-XVNBXDOJSA-N
XLogP1.72
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile?
The IUPAC name of 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile (CID 166651473) is 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile?
The canonical SMILES for 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile is C/C=C(\C)C1=NC=NC(C#N)C1.
What is the InChIKey of 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile?
The InChIKey is YNYLBVGGZDMQHH-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H11N3/c1-3-7(2)9-4-8(5-10)11-6-12-9/h3,6,8H,4H2,1-2H3/b7-3+.
What are the key properties of 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile?
6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-en-2-yl]-4,5-dihydropyrimidine-4-carbonitrile is sourced from PubChem (CID 166651473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).