2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile

C9H10ClN3O — CID 19081414

IUPAC2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile
SMILESCC(C)(C)n1ncc(Cl)c(C#N)c1=O
InChIInChI=1S/C9H10ClN3O/c1-9(2,3)13-8(14)6(4-11)7(10)5-12-13/h5H,1-3H3
InChIKeyWBTZWRWLVZUXEL-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.52
Rot. Bonds

About 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile

2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile (PubChem CID 19081414) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile
PubChem CID19081414
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile
SMILESCC(C)(C)n1ncc(Cl)c(C#N)c1=O
InChIInChI=1S/C9H10ClN3O/c1-9(2,3)13-8(14)6(4-11)7(10)5-12-13/h5H,1-3H3
InChIKeyWBTZWRWLVZUXEL-UHFFFAOYSA-N
XLogP1.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile (CID 19081414) is 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile is CC(C)(C)n1ncc(Cl)c(C#N)c1=O.
What is the InChIKey of 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile?
The InChIKey is WBTZWRWLVZUXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c1-9(2,3)13-8(14)6(4-11)7(10)5-12-13/h5H,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile?
2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile has a molecular weight of 211.65 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 19081414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).