3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol

C14H20N2O — CID 18709894

IUPAC3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol
SMILESCc1[nH]nc2c1CC1(C)C(=C2)CCC(O)C1C
InChIInChI=1S/C14H20N2O/c1-8-13(17)5-4-10-6-12-11(7-14(8,10)3)9(2)15-16-12/h6,8,13,17H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyDUYWAZDDLRCGHW-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.45
Rot. Bonds

About 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol

3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol (PubChem CID 18709894) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol.

Molecular Properties

Compound Name3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol
PubChem CID18709894
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol
SMILESCc1[nH]nc2c1CC1(C)C(=C2)CCC(O)C1C
InChIInChI=1S/C14H20N2O/c1-8-13(17)5-4-10-6-12-11(7-14(8,10)3)9(2)15-16-12/h6,8,13,17H,4-5,7H2,1-3H3,(H,15,16)
InChIKeyDUYWAZDDLRCGHW-UHFFFAOYSA-N
XLogP2.45
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol?
The IUPAC name of 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol (CID 18709894) is 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol.
What is the SMILES notation for 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol?
The canonical SMILES for 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol is Cc1[nH]nc2c1CC1(C)C(=C2)CCC(O)C1C.
What is the InChIKey of 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol?
The InChIKey is DUYWAZDDLRCGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-8-13(17)5-4-10-6-12-11(7-14(8,10)3)9(2)15-16-12/h6,8,13,17H,4-5,7H2,1-3H3,(H,15,16).
What are the key properties of 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol?
3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol has a molecular weight of 232.33 g/mol, XLogP of 2.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5-trimethyl-2,4,5,6,7,8-hexahydrobenzo[f]indazol-6-ol is sourced from PubChem (CID 18709894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).