[1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate

C16H17N3O4 — CID 55734895

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(C)n1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C16H17N3O4/c1-11(15(21)18(2)12-7-5-4-6-8-12)23-16(22)13-9-10-14(20)19(3)17-13/h4-11H,1-3H3
InChIKeySNBUXYBJCIHFJD-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.99
Rot. Bonds4

About [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate

[1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55734895) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55734895
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(C)n1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C16H17N3O4/c1-11(15(21)18(2)12-7-5-4-6-8-12)23-16(22)13-9-10-14(20)19(3)17-13/h4-11H,1-3H3
InChIKeySNBUXYBJCIHFJD-UHFFFAOYSA-N
XLogP0.99
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-O-[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-2,6-dicarboxylate
CID 29248727
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626159
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797953
[1-(N-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55318611
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734820
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7195054
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833968
[1-(N-methylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 6915166
[1-(N-methylanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18076527
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 47009502
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2519746
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528641

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate (CID 55734895) is [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate is CC(OC(=O)c1ccc(=O)n(C)n1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is SNBUXYBJCIHFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-11(15(21)18(2)12-7-5-4-6-8-12)23-16(22)13-9-10-14(20)19(3)17-13/h4-11H,1-3H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55734895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).