(E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid

C14H13ClN2O3 — CID 142633142

IUPAC(E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid
SMILESC/C=C(\C(=O)O)N1N=C(c2ccc(Cl)cc2)CCC1=O
InChIInChI=1S/C14H13ClN2O3/c1-2-12(14(19)20)17-13(18)8-7-11(16-17)9-3-5-10(15)6-4-9/h2-6H,7-8H2,1H3,(H,19,20)/b12-2+
InChIKeySBAIXGRBTATZIP-SWGQDTFXSA-N
MW292.72 g/mol
LogP2.65
Rot. Bonds3

About (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid

(E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid (PubChem CID 142633142) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid
PubChem CID142633142
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name(E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid
SMILESC/C=C(\C(=O)O)N1N=C(c2ccc(Cl)cc2)CCC1=O
InChIInChI=1S/C14H13ClN2O3/c1-2-12(14(19)20)17-13(18)8-7-11(16-17)9-3-5-10(15)6-4-9/h2-6H,7-8H2,1H3,(H,19,20)/b12-2+
InChIKeySBAIXGRBTATZIP-SWGQDTFXSA-N
XLogP2.65
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-Chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 4134504
2-[3-(4-Chloro-3-fluorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 118871516
2-[3-(3-Chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 118871495
2-[3-(4-Chloro-2-methylphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 118871570
2-[3-(2,4-Dichlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetic acid
CID 118871613
5-(3,4-dichlorobenzenecarboximidoyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 144633161
2-[5-Benzyl-3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
CID 25154990
(E)-3-[6-(4-chlorophenyl)-2-ethyl-3-oxopyridazin-4-yl]prop-2-enoic acid
CID 82444948
2-[3-(4-Chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid
CID 90481552
(2S)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid
CID 92222895
(2R)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoic acid
CID 92222896
Methyl 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]acetate
CID 101627514

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid (CID 142633142) is (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid is C/C=C(\C(=O)O)N1N=C(c2ccc(Cl)cc2)CCC1=O.
What is the InChIKey of (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid?
The InChIKey is SBAIXGRBTATZIP-SWGQDTFXSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-2-12(14(19)20)17-13(18)8-7-11(16-17)9-3-5-10(15)6-4-9/h2-6H,7-8H2,1H3,(H,19,20)/b12-2+.
What are the key properties of (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid?
(E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid has a molecular weight of 292.72 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 142633142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).