tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate

C11H12ClN3O2 — CID 171366741

IUPACtert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ccc(Cl)nn1
InChIInChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)7(6-13)8-4-5-9(12)15-14-8/h4-5,7H,1-3H3
InChIKeyRHWVWXMIKVTCNX-UHFFFAOYSA-N
MW253.69 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate

tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate (PubChem CID 171366741) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate
PubChem CID171366741
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Nametert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate
SMILESCC(C)(C)OC(=O)C(C#N)c1ccc(Cl)nn1
InChIInChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)7(6-13)8-4-5-9(12)15-14-8/h4-5,7H,1-3H3
InChIKeyRHWVWXMIKVTCNX-UHFFFAOYSA-N
XLogP2.08
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-(2-chloropyrimidin-4-yl)-2-cyanoacetate
CID 122714783
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184
tert-butyl 2-(3-chloropyrazin-2-yl)-2-cyanoacetate
CID 53419948
tert-butyl 2-cyano-2-(5-ethylsulfanyl-2-pyridinyl)acetate
CID 122704027
tert-butyl 2-cyano-2-(3,5-dichloro-2-pyridinyl)acetate
CID 121014992
tert-butyl 2-(6-chloro-5-methoxypyrimidin-4-yl)-2-cyanoacetate
CID 168931987
tert-butyl 2-cyano-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetate;2-chloro-4-(trifluoromethyl)pyrimidine
CID 159300672
tert-butyl N-(6-chloropyridazin-3-yl)carbamate
CID 57415766
tert-butyl 2-cyano-2-[3-(trifluoromethyl)phenyl]acetate
CID 102590069
tert-butyl 2-cyano-2-(4,6-diethoxypyrimidin-2-yl)acetate
CID 67960619
3-chloro-6-(3,3-dimethylbutan-2-yl)pyridazine
CID 176738802
tert-butyl 2-cyano-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)acetate
CID 122163837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate?
The IUPAC name of tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate (CID 171366741) is tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate.
What is the SMILES notation for tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate?
The canonical SMILES for tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate is CC(C)(C)OC(=O)C(C#N)c1ccc(Cl)nn1.
What is the InChIKey of tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate?
The InChIKey is RHWVWXMIKVTCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)7(6-13)8-4-5-9(12)15-14-8/h4-5,7H,1-3H3.
What are the key properties of tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate?
tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate has a molecular weight of 253.69 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloropyridazin-3-yl)-2-cyanoacetate is sourced from PubChem (CID 171366741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).