2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one

C11H18N2O — CID 61382764

IUPAC2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESCC(C)(C)N1N=C2CCCCC2C1=O
InChIInChI=1S/C11H18N2O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12-13/h8H,4-7H2,1-3H3
InChIKeyIIVHOMWUXSZWRS-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.17
Rot. Bonds

About 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one

2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one (PubChem CID 61382764) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
PubChem CID61382764
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
SMILESCC(C)(C)N1N=C2CCCCC2C1=O
InChIInChI=1S/C11H18N2O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12-13/h8H,4-7H2,1-3H3
InChIKeyIIVHOMWUXSZWRS-UHFFFAOYSA-N
XLogP2.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The IUPAC name of 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one (CID 61382764) is 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one.
What is the SMILES notation for 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The canonical SMILES for 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one is CC(C)(C)N1N=C2CCCCC2C1=O.
What is the InChIKey of 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one?
The InChIKey is IIVHOMWUXSZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12-13/h8H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one?
2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one has a molecular weight of 194.28 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one is sourced from PubChem (CID 61382764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).