(E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid

C8H8N2O3 — CID 24750173

IUPAC(E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid
SMILESCn1ncc(/C=C/C(=O)O)cc1=O
InChIInChI=1S/C8H8N2O3/c1-10-7(11)4-6(5-9-10)2-3-8(12)13/h2-5H,1H3,(H,12,13)/b3-2+
InChIKeyIEMMEWLDBDQDJR-NSCUHMNNSA-N
MW180.16 g/mol
LogP-0.12
Rot. Bonds2

About (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid

(E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid (PubChem CID 24750173) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid
PubChem CID24750173
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name(E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid
SMILESCn1ncc(/C=C/C(=O)O)cc1=O
InChIInChI=1S/C8H8N2O3/c1-10-7(11)4-6(5-9-10)2-3-8(12)13/h2-5H,1H3,(H,12,13)/b3-2+
InChIKeyIEMMEWLDBDQDJR-NSCUHMNNSA-N
XLogP-0.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-Methyl-6-oxopyridazin-4-yl)methylidene]propanedioic acid
CID 24750050
ethyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate
CID 24750053
methyl (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoate
CID 44434569
(E)-3-(2-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid
CID 66957777
3-(2-Methyl-3-oxopyridazin-4-yl)prop-2-enoic acid
CID 66957778
2-Ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77102290
(E)-3-(2,6-dimethyl-3-oxopyridazin-4-yl)prop-2-enoic acid
CID 82442691
(E)-3-(2-ethyl-6-methyl-3-oxopyridazin-4-yl)prop-2-enoic acid
CID 82442773
(E)-3-(6-methyl-3-oxo-2-propylpyridazin-4-yl)prop-2-enoic acid
CID 82442848
(E)-3-(2-methyl-3-oxo-6-propan-2-ylpyridazin-4-yl)prop-2-enoic acid
CID 82443182
(E)-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 106548409
2-Ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 106548414

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid (CID 24750173) is (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid is Cn1ncc(/C=C/C(=O)O)cc1=O.
What is the InChIKey of (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid?
The InChIKey is IEMMEWLDBDQDJR-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-10-7(11)4-6(5-9-10)2-3-8(12)13/h2-5H,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid?
(E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-6-oxopyridazin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 24750173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).