cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C7H7N3O3 — CID 130634584

IUPACcyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESN#CCOC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C7H7N3O3/c8-3-4-13-7(12)5-1-2-6(11)10-9-5/h1-2,4H2,(H,10,11)
InChIKeyIPEPRSDMAKOCJV-UHFFFAOYSA-N
MW181.15 g/mol
LogP-0.68
Rot. Bonds2

About cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 130634584) has the molecular formula C7H7N3O3 and a molecular weight of 181.15 g/mol. Its IUPAC name is cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID130634584
Molecular FormulaC7H7N3O3
Molecular Weight181.15 g/mol
Exact Mass181.05
IUPAC Namecyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESN#CCOC(=O)C1=NNC(=O)CC1
InChIInChI=1S/C7H7N3O3/c8-3-4-13-7(12)5-1-2-6(11)10-9-5/h1-2,4H2,(H,10,11)
InChIKeyIPEPRSDMAKOCJV-UHFFFAOYSA-N
XLogP-0.68
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 130634584) is cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is N#CCOC(=O)C1=NNC(=O)CC1.
What is the InChIKey of cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is IPEPRSDMAKOCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O3/c8-3-4-13-7(12)5-1-2-6(11)10-9-5/h1-2,4H2,(H,10,11).
What are the key properties of cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 181.15 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 130634584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).