1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one

C9H8N2O3 — CID 114589168

IUPAC1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one
SMILESO=c1[nH][nH]c2cc3c(cc12)OCCO3
InChIInChI=1S/C9H8N2O3/c12-9-5-3-7-8(14-2-1-13-7)4-6(5)10-11-9/h3-4H,1-2H2,(H2,10,11,12)
InChIKeySBAFUSWHMOEEMJ-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.63
Rot. Bonds

About 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one

1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one (PubChem CID 114589168) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one.

Molecular Properties

Compound Name1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one
PubChem CID114589168
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one
SMILESO=c1[nH][nH]c2cc3c(cc12)OCCO3
InChIInChI=1S/C9H8N2O3/c12-9-5-3-7-8(14-2-1-13-7)4-6(5)10-11-9/h3-4H,1-2H2,(H2,10,11,12)
InChIKeySBAFUSWHMOEEMJ-UHFFFAOYSA-N
XLogP0.63
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5,8,15,18,25,28-hexaoxaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),10,12,14(19),20,22,24(29)-nonaene
CID 20661294
7-propyl-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-9-one
CID 43667939
6-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-2,3-dihydrophthalazine-1,4-dione
CID 101454504
7,8-dimethyl-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indole
CID 82491733
3-amino-2-sulfanylidene-7,8-dihydro-1H-[1,4]dioxino[2,3-g]quinazolin-4-one
CID 57331406
8-(2-aminoethyl)-9-methyl-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 84638095
1,3,6,7-tetrahydro-[1,4]dioxino[2,3-f]benzimidazole-2-thione
CID 2775269
3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 98019837
9-chloro-3,7-dihydro-2H-[1,4]dioxino[2,3-f]quinolin-8-one
CID 90741201
9-nitro-3,6-dihydro-2H-[1,4]dioxino[2,3-b]acridin-11-one
CID 11695086
5,7-dioxa-11,15,20-triazahexacyclo[10.10.0.02,10.04,8.013,17.018,22]docosa-1(22),2,4(8),9,12,17-hexaene-14,16,19,21-tetrone
CID 11494023
4,7-dioxa-14,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16)-tetraene
CID 82495080

Frequently Asked Questions

What is the IUPAC name of 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one?
The IUPAC name of 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one (CID 114589168) is 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one.
What is the SMILES notation for 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one?
The canonical SMILES for 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one is O=c1[nH][nH]c2cc3c(cc12)OCCO3.
What is the InChIKey of 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one?
The InChIKey is SBAFUSWHMOEEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c12-9-5-3-7-8(14-2-1-13-7)4-6(5)10-11-9/h3-4H,1-2H2,(H2,10,11,12).
What are the key properties of 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one?
1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one has a molecular weight of 192.17 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,7-tetrahydro-[1,4]dioxino[2,3-f]indazol-3-one is sourced from PubChem (CID 114589168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).