2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide

C9H9N3O3 — CID 78908191

IUPAC2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H9N3O3/c1-2-5-10-8(14)6-12-9(15)4-3-7(13)11-12/h1,3-4H,5-6H2,(H,10,14)(H,11,13)
InChIKeyPPPWAZQRRMUFSB-UHFFFAOYSA-N
MW207.19 g/mol
LogP-1.71
Rot. Bonds3

About 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide

2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide (PubChem CID 78908191) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide
PubChem CID78908191
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C9H9N3O3/c1-2-5-10-8(14)6-12-9(15)4-3-7(13)11-12/h1,3-4H,5-6H2,(H,10,14)(H,11,13)
InChIKeyPPPWAZQRRMUFSB-UHFFFAOYSA-N
XLogP-1.71
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-1.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoic acid
CID 54991207
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 54896427
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 51075852
tert-butyl (2R)-2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
CID 80999893
2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 43353579
6-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]pyridine-3-carboxylic acid
CID 29276110
2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
CID 78946000
N-(2-amino-6-methylphenyl)-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 43376201
N-[2-(aminomethyl)phenyl]-2-(3,6-dioxo-1H-pyridazin-2-yl)acetamide
CID 16791038
2-[2-(4-methoxyphenyl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62019528
2-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 62019199
2-(4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-2-yl)-N-prop-2-ynylacetamide
CID 83209004

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide (CID 78908191) is 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide?
The InChIKey is PPPWAZQRRMUFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-2-5-10-8(14)6-12-9(15)4-3-7(13)11-12/h1,3-4H,5-6H2,(H,10,14)(H,11,13).
What are the key properties of 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide?
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide has a molecular weight of 207.19 g/mol, XLogP of -1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 78908191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).