7-hexoxy-4,5-dihydro-1H-benzo[g]indazole

C17H22N2O — CID 51056150

IUPAC7-hexoxy-4,5-dihydro-1H-benzo[g]indazole
SMILESCCCCCCOc1ccc2c(c1)CCc1cn[nH]c1-2
InChIInChI=1S/C17H22N2O/c1-2-3-4-5-10-20-15-8-9-16-13(11-15)6-7-14-12-18-19-17(14)16/h8-9,11-12H,2-7,10H2,1H3,(H,18,19)
InChIKeyROWRUKGDJRPINO-UHFFFAOYSA-N
MW270.38 g/mol
LogP4.13
Rot. Bonds6

About 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole

7-hexoxy-4,5-dihydro-1H-benzo[g]indazole (PubChem CID 51056150) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole.

Molecular Properties

Compound Name7-hexoxy-4,5-dihydro-1H-benzo[g]indazole
PubChem CID51056150
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name7-hexoxy-4,5-dihydro-1H-benzo[g]indazole
SMILESCCCCCCOc1ccc2c(c1)CCc1cn[nH]c1-2
InChIInChI=1S/C17H22N2O/c1-2-3-4-5-10-20-15-8-9-16-13(11-15)6-7-14-12-18-19-17(14)16/h8-9,11-12H,2-7,10H2,1H3,(H,18,19)
InChIKeyROWRUKGDJRPINO-UHFFFAOYSA-N
XLogP4.13
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole?
The IUPAC name of 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole (CID 51056150) is 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole.
What is the SMILES notation for 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole?
The canonical SMILES for 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole is CCCCCCOc1ccc2c(c1)CCc1cn[nH]c1-2.
What is the InChIKey of 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole?
The InChIKey is ROWRUKGDJRPINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-2-3-4-5-10-20-15-8-9-16-13(11-15)6-7-14-12-18-19-17(14)16/h8-9,11-12H,2-7,10H2,1H3,(H,18,19).
What are the key properties of 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole?
7-hexoxy-4,5-dihydro-1H-benzo[g]indazole has a molecular weight of 270.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexoxy-4,5-dihydro-1H-benzo[g]indazole is sourced from PubChem (CID 51056150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).