2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one

C14H22N2O2 — CID 66020277

IUPAC2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESO=c1c2c([nH]n1C1CCCCCC1O)CCCC2
InChIInChI=1S/C14H22N2O2/c17-13-9-3-1-2-8-12(13)16-14(18)10-6-4-5-7-11(10)15-16/h12-13,15,17H,1-9H2
InChIKeyBYUUJNYRPOVNKO-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.92
Rot. Bonds1

About 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one

2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 66020277) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID66020277
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESO=c1c2c([nH]n1C1CCCCCC1O)CCCC2
InChIInChI=1S/C14H22N2O2/c17-13-9-3-1-2-8-12(13)16-14(18)10-6-4-5-7-11(10)15-16/h12-13,15,17H,1-9H2
InChIKeyBYUUJNYRPOVNKO-UHFFFAOYSA-N
XLogP1.92
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 66020277) is 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one is O=c1c2c([nH]n1C1CCCCCC1O)CCCC2.
What is the InChIKey of 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is BYUUJNYRPOVNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c17-13-9-3-1-2-8-12(13)16-14(18)10-6-4-5-7-11(10)15-16/h12-13,15,17H,1-9H2.
What are the key properties of 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one?
2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 250.34 g/mol, XLogP of 1.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycycloheptyl)-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 66020277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).