[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C17H15Cl2N3O4 — CID 8510885

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)c(Cl)n1
InChIInChI=1S/C17H15Cl2N3O4/c1-9-7-10(2)20-15(19)14(9)17(25)26-8-13(23)21-22-16(24)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPWGYBWPVEXENFJ-UHFFFAOYSA-N
MW396.23 g/mol
LogP2.62
Rot. Bonds4

About [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510885) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510885
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)c(Cl)n1
InChIInChI=1S/C17H15Cl2N3O4/c1-9-7-10(2)20-15(19)14(9)17(25)26-8-13(23)21-22-16(24)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyPWGYBWPVEXENFJ-UHFFFAOYSA-N
XLogP2.62
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511590
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510554
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2645874
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510805
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511019
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510859
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510607
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511402
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510510
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510814

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510885) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)NNC(=O)c2ccc(Cl)cc2)c(Cl)n1.
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is PWGYBWPVEXENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c1-9-7-10(2)20-15(19)14(9)17(25)26-8-13(23)21-22-16(24)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 396.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).