1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile

C15H14ClN3O — CID 2766929

IUPAC1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIInChI=1S/C15H14ClN3O/c1-15(2,3)10-4-6-11(7-5-10)19-14(20)8-12(16)13(9-17)18-19/h4-8H,1-3H3
InChIKeyXAEREYCGWABQBL-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.06
Rot. Bonds1

About 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile

1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile (PubChem CID 2766929) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile
PubChem CID2766929
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile
SMILESCC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1
InChIInChI=1S/C15H14ClN3O/c1-15(2,3)10-4-6-11(7-5-10)19-14(20)8-12(16)13(9-17)18-19/h4-8H,1-3H3
InChIKeyXAEREYCGWABQBL-UHFFFAOYSA-N
XLogP3.06
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile?
The IUPAC name of 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile (CID 2766929) is 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile is CC(C)(C)c1ccc(-n2nc(C#N)c(Cl)cc2=O)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile?
The InChIKey is XAEREYCGWABQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-15(2,3)10-4-6-11(7-5-10)19-14(20)8-12(16)13(9-17)18-19/h4-8H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile?
1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile has a molecular weight of 287.75 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-chloro-6-oxopyridazine-3-carbonitrile is sourced from PubChem (CID 2766929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).