[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

C14H13Cl2N3O4 — CID 2389467

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESC[C@H](OC(=O)C1=CCC(=O)NN1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H13Cl2N3O4/c1-7(23-14(22)10-5-6-11(20)19-18-10)13(21)17-9-4-2-3-8(15)12(9)16/h2-5,7,18H,6H2,1H3,(H,17,21)(H,19,20)/t7-/m0/s1
InChIKeyWBIFSTBCLGPOLL-ZETCQYMHSA-N
MW358.18 g/mol
LogP1.77
Rot. Bonds4

About [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (PubChem CID 2389467) has the molecular formula C14H13Cl2N3O4 and a molecular weight of 358.18 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
PubChem CID2389467
Molecular FormulaC14H13Cl2N3O4
Molecular Weight358.18 g/mol
Exact Mass357.03
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESC[C@H](OC(=O)C1=CCC(=O)NN1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H13Cl2N3O4/c1-7(23-14(22)10-5-6-11(20)19-18-10)13(21)17-9-4-2-3-8(15)12(9)16/h2-5,7,18H,6H2,1H3,(H,17,21)(H,19,20)/t7-/m0/s1
InChIKeyWBIFSTBCLGPOLL-ZETCQYMHSA-N
XLogP1.77
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2105485
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7720747
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024100
N-(2,3-dichlorophenyl)-2-phenoxypropanamide
CID 2897939
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 42963207
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2495102
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 46617014
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42985996
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 46426066
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 55427544

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (CID 2389467) is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is C[C@H](OC(=O)C1=CCC(=O)NN1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The InChIKey is WBIFSTBCLGPOLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13Cl2N3O4/c1-7(23-14(22)10-5-6-11(20)19-18-10)13(21)17-9-4-2-3-8(15)12(9)16/h2-5,7,18H,6H2,1H3,(H,17,21)(H,19,20)/t7-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate has a molecular weight of 358.18 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 2389467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).