4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile

C9H6ClN3O — CID 22326747

IUPAC4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile
SMILESC#CC(C)Oc1nc(Cl)ncc1C#N
InChIInChI=1S/C9H6ClN3O/c1-3-6(2)14-8-7(4-11)5-12-9(10)13-8/h1,5-6H,2H3
InChIKeySAJZFPVFNGQIEN-UHFFFAOYSA-N
MW207.62 g/mol
LogP1.40
Rot. Bonds2

About 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile

4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile (PubChem CID 22326747) has the molecular formula C9H6ClN3O and a molecular weight of 207.62 g/mol. Its IUPAC name is 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile
PubChem CID22326747
Molecular FormulaC9H6ClN3O
Molecular Weight207.62 g/mol
Exact Mass207.02
IUPAC Name4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile
SMILESC#CC(C)Oc1nc(Cl)ncc1C#N
InChIInChI=1S/C9H6ClN3O/c1-3-6(2)14-8-7(4-11)5-12-9(10)13-8/h1,5-6H,2H3
InChIKeySAJZFPVFNGQIEN-UHFFFAOYSA-N
XLogP1.40
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile?
The IUPAC name of 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile (CID 22326747) is 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile.
What is the SMILES notation for 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile?
The canonical SMILES for 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile is C#CC(C)Oc1nc(Cl)ncc1C#N.
What is the InChIKey of 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile?
The InChIKey is SAJZFPVFNGQIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O/c1-3-6(2)14-8-7(4-11)5-12-9(10)13-8/h1,5-6H,2H3.
What are the key properties of 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile?
4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile has a molecular weight of 207.62 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yloxy-2-chloropyrimidine-5-carbonitrile is sourced from PubChem (CID 22326747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).