2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid

C9H10N2O3 — CID 106548460

IUPAC2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1ncc(C)cc1=O)C(=O)O
InChIInChI=1S/C9H10N2O3/c1-6-3-8(12)11(10-4-6)5-7(2)9(13)14/h3-4H,2,5H2,1H3,(H,13,14)
InChIKeyJRQZCPKKQHSDRF-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.19
Rot. Bonds3

About 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid

2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid (PubChem CID 106548460) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
PubChem CID106548460
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1ncc(C)cc1=O)C(=O)O
InChIInChI=1S/C9H10N2O3/c1-6-3-8(12)11(10-4-6)5-7(2)9(13)14/h3-4H,2,5H2,1H3,(H,13,14)
InChIKeyJRQZCPKKQHSDRF-UHFFFAOYSA-N
XLogP0.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.19
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

methyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 106548424
N-methyl-2-(4-methyl-6-oxopyridazin-1-yl)acetamide
CID 131176187
ethyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 77231410
N-(2-hydroxyethyl)-2-(4-methyl-6-oxopyridazin-1-yl)acetamide
CID 106548842
2-[2-(3,4-dichlorophenyl)-2-oxoethyl]-5-methylpyridazin-3-one
CID 106548770
5-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 106548394
3-methyl-5-[(4-methyl-6-oxopyridazin-1-yl)methyl]furan-2-carboxylic acid
CID 106548449
2-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-5-methylpyridazin-3-one
CID 106548757
2-(3-hydroxybutyl)-5-methylpyridazin-3-one
CID 106548855
2-(4-aminobutyl)-5-methylpyridazin-3-one
CID 106548370
2-acetamido-3-(4-methyl-6-oxopyridazin-1-yl)propanoic acid
CID 106548377
2-(cyclopropylmethyl)-5-methylpyridazin-3-one
CID 131020040

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid (CID 106548460) is 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid is C=C(Cn1ncc(C)cc1=O)C(=O)O.
What is the InChIKey of 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is JRQZCPKKQHSDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-6-3-8(12)11(10-4-6)5-7(2)9(13)14/h3-4H,2,5H2,1H3,(H,13,14).
What are the key properties of 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid?
2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6-oxopyridazin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 106548460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).