1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile

C15H13N3O2 — CID 167976381

IUPAC1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile
SMILESN#Cc1nn(CC2CC3(CC3)C(=O)O2)c2ccccc12
InChIInChI=1S/C15H13N3O2/c16-8-12-11-3-1-2-4-13(11)18(17-12)9-10-7-15(5-6-15)14(19)20-10/h1-4,10H,5-7,9H2
InChIKeyZNRAEUJWDIDBNT-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.00
Rot. Bonds2

About 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile

1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile (PubChem CID 167976381) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile
PubChem CID167976381
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile
SMILESN#Cc1nn(CC2CC3(CC3)C(=O)O2)c2ccccc12
InChIInChI=1S/C15H13N3O2/c16-8-12-11-3-1-2-4-13(11)18(17-12)9-10-7-15(5-6-15)14(19)20-10/h1-4,10H,5-7,9H2
InChIKeyZNRAEUJWDIDBNT-UHFFFAOYSA-N
XLogP2.00
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile?
The IUPAC name of 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile (CID 167976381) is 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile.
What is the SMILES notation for 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile?
The canonical SMILES for 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile is N#Cc1nn(CC2CC3(CC3)C(=O)O2)c2ccccc12.
What is the InChIKey of 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile?
The InChIKey is ZNRAEUJWDIDBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-8-12-11-3-1-2-4-13(11)18(17-12)9-10-7-15(5-6-15)14(19)20-10/h1-4,10H,5-7,9H2.
What are the key properties of 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile?
1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-5-oxaspiro[2.4]heptan-6-yl)methyl]indazole-3-carbonitrile is sourced from PubChem (CID 167976381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).