methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate

C11H14N2O3 — CID 77076401

IUPACmethyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1nc(C)ccc1=O
InChIInChI=1S/C11H14N2O3/c1-8(11(15)16-3)6-7-13-10(14)5-4-9(2)12-13/h4-6H,7H2,1-3H3
InChIKeyDQSQZDNIEHOXSI-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.67
Rot. Bonds3

About methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate

methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate (PubChem CID 77076401) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate
PubChem CID77076401
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1nc(C)ccc1=O
InChIInChI=1S/C11H14N2O3/c1-8(11(15)16-3)6-7-13-10(14)5-4-9(2)12-13/h4-6H,7H2,1-3H3
InChIKeyDQSQZDNIEHOXSI-UHFFFAOYSA-N
XLogP0.67
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate with MolForge

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Related Compounds

2-[(E)-4-methoxy-3-methylbut-2-enyl]-6-methyl-4-(trifluoromethyl)pyridazin-3-one
CID 167929184
Methyl 1,6-dihydro-6-oxo-1-propyl-3-pyridazinecarboxylate
CID 78906234
Methyl 1,6-dihydro-1-(1-methylethyl)-6-oxo-3-pyridazinecarboxylate
CID 90795930
Methyl 1-ethyl-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 131040636
Methyl 2,6-dimethyl-3-oxopyridazine-4-carboxylate
CID 178769594
(E)-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 62923037
Methyl 3-(3-methyl-6-oxopyridazin-1-yl)propanoate
CID 62923182
Ethyl 2-[(3-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoate
CID 64116702
3-Methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 76975084
4-(3-Methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 76977927
Methyl 2-methyl-4-(6-oxopyridazin-1-yl)but-2-enoate
CID 77076173
2-Methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 77076400

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate (CID 77076401) is methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate is COC(=O)C(C)=CCn1nc(C)ccc1=O.
What is the InChIKey of methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate?
The InChIKey is DQSQZDNIEHOXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8(11(15)16-3)6-7-13-10(14)5-4-9(2)12-13/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate?
methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoate is sourced from PubChem (CID 77076401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).