6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide

C16H15N3O4 — CID 17400303

IUPAC6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(=O)[nH]n1
InChIInChI=1S/C16H15N3O4/c20-14-6-4-11(18-19-14)15(21)17-10-3-5-12-13(9-10)23-16(22-12)7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,21)(H,19,20)
InChIKeyXPTFHHMWDXHXBK-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.06
Rot. Bonds2

About 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide

6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide (PubChem CID 17400303) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide
PubChem CID17400303
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(=O)[nH]n1
InChIInChI=1S/C16H15N3O4/c20-14-6-4-11(18-19-14)15(21)17-10-3-5-12-13(9-10)23-16(22-12)7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,21)(H,19,20)
InChIKeyXPTFHHMWDXHXBK-UHFFFAOYSA-N
XLogP2.06
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide?
The IUPAC name of 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide (CID 17400303) is 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide?
The canonical SMILES for 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(=O)[nH]n1.
What is the InChIKey of 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide?
The InChIKey is XPTFHHMWDXHXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-14-6-4-11(18-19-14)15(21)17-10-3-5-12-13(9-10)23-16(22-12)7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H,17,21)(H,19,20).
What are the key properties of 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide?
6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide has a molecular weight of 313.31 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 17400303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).