3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione

C16H16N2O2 — CID 58916912

IUPAC3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione
SMILESCc1c(-n2ncc3ccc(CC(C)C)cc32)c(=O)c1=O
InChIInChI=1S/C16H16N2O2/c1-9(2)6-11-4-5-12-8-17-18(13(12)7-11)14-10(3)15(19)16(14)20/h4-5,7-9H,6H2,1-3H3
InChIKeyGYSDBYSMVLNSFR-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.13
Rot. Bonds3

About 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione

3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 58916912) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID58916912
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione
SMILESCc1c(-n2ncc3ccc(CC(C)C)cc32)c(=O)c1=O
InChIInChI=1S/C16H16N2O2/c1-9(2)6-11-4-5-12-8-17-18(13(12)7-11)14-10(3)15(19)16(14)20/h4-5,7-9H,6H2,1-3H3
InChIKeyGYSDBYSMVLNSFR-UHFFFAOYSA-N
XLogP2.13
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione (CID 58916912) is 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione is Cc1c(-n2ncc3ccc(CC(C)C)cc32)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is GYSDBYSMVLNSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-9(2)6-11-4-5-12-8-17-18(13(12)7-11)14-10(3)15(19)16(14)20/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione?
3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 268.32 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[6-(2-methylpropyl)indazol-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58916912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).