2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid

C9H12N2O3 — CID 82399790

IUPAC2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid
SMILESO=C(O)CC1CCc2[nH][nH]c(=O)c2C1
InChIInChI=1S/C9H12N2O3/c12-8(13)4-5-1-2-7-6(3-5)9(14)11-10-7/h5H,1-4H2,(H,12,13)(H2,10,11,14)
InChIKeyIXQHHQHULOMENU-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.28
Rot. Bonds2

About 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid

2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid (PubChem CID 82399790) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid
PubChem CID82399790
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid
SMILESO=C(O)CC1CCc2[nH][nH]c(=O)c2C1
InChIInChI=1S/C9H12N2O3/c12-8(13)4-5-1-2-7-6(3-5)9(14)11-10-7/h5H,1-4H2,(H,12,13)(H2,10,11,14)
InChIKeyIXQHHQHULOMENU-UHFFFAOYSA-N
XLogP0.28
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid?
The IUPAC name of 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid (CID 82399790) is 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid is O=C(O)CC1CCc2[nH][nH]c(=O)c2C1.
What is the InChIKey of 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid?
The InChIKey is IXQHHQHULOMENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-8(13)4-5-1-2-7-6(3-5)9(14)11-10-7/h5H,1-4H2,(H,12,13)(H2,10,11,14).
What are the key properties of 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid?
2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid has a molecular weight of 196.21 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2,4,5,6,7-hexahydroindazol-5-yl)acetic acid is sourced from PubChem (CID 82399790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).