methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate

C11H12N2O4 — CID 101403457

IUPACmethyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate
SMILESCOC(=O)CCn1ncc(C#CCO)cc1=O
InChIInChI=1S/C11H12N2O4/c1-17-11(16)4-5-13-10(15)7-9(8-12-13)3-2-6-14/h7-8,14H,4-6H2,1H3
InChIKeyJJAYOYYRGFAKPP-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.85
Rot. Bonds3

About methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate

methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate (PubChem CID 101403457) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate
PubChem CID101403457
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Namemethyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate
SMILESCOC(=O)CCn1ncc(C#CCO)cc1=O
InChIInChI=1S/C11H12N2O4/c1-17-11(16)4-5-13-10(15)7-9(8-12-13)3-2-6-14/h7-8,14H,4-6H2,1H3
InChIKeyJJAYOYYRGFAKPP-UHFFFAOYSA-N
XLogP-0.85
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Methyl-6-oxopyridazin-1-yl)propanoic acid
CID 84103792
Methyl 2,2-dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548398
2,2-Dimethyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 106548399
Methyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548417
Ethyl 3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548438
Methyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548448
2-Methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 106548455
Ethyl 2-methyl-3-(4-methyl-6-oxopyridazin-1-yl)propanoate
CID 106548465

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate (CID 101403457) is methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate is COC(=O)CCn1ncc(C#CCO)cc1=O.
What is the InChIKey of methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate?
The InChIKey is JJAYOYYRGFAKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-17-11(16)4-5-13-10(15)7-9(8-12-13)3-2-6-14/h7-8,14H,4-6H2,1H3.
What are the key properties of methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate?
methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate has a molecular weight of 236.23 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-hydroxyprop-1-ynyl)-6-oxopyridazin-1-yl]propanoate is sourced from PubChem (CID 101403457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).