tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate

C10H12N4O3 — CID 167740929

IUPACtert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)c(=O)[nH]n1
InChIInChI=1S/C10H12N4O3/c1-10(2,3)17-9(16)12-7-4-6(5-11)8(15)14-13-7/h4H,1-3H3,(H,14,15)(H,12,13,16)
InChIKeyKXWCJEHVMBZSBR-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.99
Rot. Bonds1

About tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate

tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate (PubChem CID 167740929) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate
PubChem CID167740929
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Nametert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)c(=O)[nH]n1
InChIInChI=1S/C10H12N4O3/c1-10(2,3)17-9(16)12-7-4-6(5-11)8(15)14-13-7/h4H,1-3H3,(H,14,15)(H,12,13,16)
InChIKeyKXWCJEHVMBZSBR-UHFFFAOYSA-N
XLogP0.99
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(5-cyano-6-ethyl-2-pyridinyl)carbamate
CID 18926411
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(4,5-dimethyl-2-pyridinyl)carbamate
CID 58477930
tert-butyl N-[6-(methylamino)pyrimidin-4-yl]carbamate
CID 86086992
tert-butyl N-(4-amino-3-cyano-5-methylphenyl)carbamate
CID 82013863
tert-butyl N-(5-methyl-6-oxo-1H-pyrimidin-2-yl)carbamate
CID 91620202
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-[5-(3-cyanoanilino)-2-pyridinyl]carbamate
CID 113037201
tert-butyl N-(4-cyano-2-iodo-5-methoxyphenyl)carbamate
CID 11036117
tert-butyl N-(4-cyano-2-ethynyl-6-methylphenyl)carbamate
CID 167737859
tert-butyl N-(2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-yl)carbamate
CID 170899240
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate (CID 167740929) is tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate is CC(C)(C)OC(=O)Nc1cc(C#N)c(=O)[nH]n1.
What is the InChIKey of tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate?
The InChIKey is KXWCJEHVMBZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-10(2,3)17-9(16)12-7-4-6(5-11)8(15)14-13-7/h4H,1-3H3,(H,14,15)(H,12,13,16).
What are the key properties of tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate?
tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate has a molecular weight of 236.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-cyano-6-oxo-1H-pyridazin-3-yl)carbamate is sourced from PubChem (CID 167740929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).