[(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate

C16H15N3O4 — CID 99590270

IUPAC[(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
SMILESCC(C)[C@@H](C#N)OC(=O)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C16H15N3O4/c1-10(2)13(9-17)23-16(22)11-4-3-5-12(8-11)19-15(21)7-6-14(20)18-19/h3-8,10,13H,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyNGOJSXFQVMMLJJ-CYBMUJFWSA-N
MW313.31 g/mol
LogP1.23
Rot. Bonds4

About [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate

[(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate (PubChem CID 99590270) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate.

Molecular Properties

Compound Name[(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
PubChem CID99590270
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name[(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate
SMILESCC(C)[C@@H](C#N)OC(=O)c1cccc(-n2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C16H15N3O4/c1-10(2)13(9-17)23-16(22)11-4-3-5-12(8-11)19-15(21)7-6-14(20)18-19/h3-8,10,13H,1-2H3,(H,18,20)/t13-/m1/s1
InChIKeyNGOJSXFQVMMLJJ-CYBMUJFWSA-N
XLogP1.23
TPSA104.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The IUPAC name of [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate (CID 99590270) is [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate.
What is the SMILES notation for [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The canonical SMILES for [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate is CC(C)[C@@H](C#N)OC(=O)c1cccc(-n2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
The InChIKey is NGOJSXFQVMMLJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-10(2)13(9-17)23-16(22)11-4-3-5-12(8-11)19-15(21)7-6-14(20)18-19/h3-8,10,13H,1-2H3,(H,18,20)/t13-/m1/s1.
What are the key properties of [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate?
[(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate has a molecular weight of 313.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-methylpropyl] 3-(3,6-dioxo-1H-pyridazin-2-yl)benzoate is sourced from PubChem (CID 99590270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).