3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole

C14H17N3O3 — CID 71192528

IUPAC3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole
SMILESCc1nn(C2(C)CCCCO2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H17N3O3/c1-10-12-6-5-11(17(18)19)9-13(12)16(15-10)14(2)7-3-4-8-20-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHCSPXINWMVGKFH-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.13
Rot. Bonds2

About 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole

3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole (PubChem CID 71192528) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole.

Molecular Properties

Compound Name3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole
PubChem CID71192528
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole
SMILESCc1nn(C2(C)CCCCO2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H17N3O3/c1-10-12-6-5-11(17(18)19)9-13(12)16(15-10)14(2)7-3-4-8-20-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHCSPXINWMVGKFH-UHFFFAOYSA-N
XLogP3.13
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
ethane;1-(1-ethoxypropyl)-3-methyl-6-nitroindazole
CID 143224205
ethane;ethyl hypofluorite;3-methyl-6-nitro-1-propylindazole
CID 143224235
ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
CID 170986033
3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
CID 22136521
9-nitro-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine
CID 15048231
10-nitro-2,3,4,5,6,7-hexahydro-1,8-benzodioxecine
CID 15048232
2-(1-methylcyclohexyl)oxy-4-nitroaniline
CID 68584878
1-[[1-(bromomethyl)cyclohexyl]methyl]-6-nitroindazole
CID 65001777
(3-chloro-6-nitroindazol-1-yl) acetate
CID 171137820
N-(2,4-dinitrophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 133378052
3-methyl-1-[(3-methylindazol-1-yl)-(4-nitrophenyl)methyl]indazole
CID 14962540

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole?
The IUPAC name of 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole (CID 71192528) is 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole.
What is the SMILES notation for 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole?
The canonical SMILES for 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole is Cc1nn(C2(C)CCCCO2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole?
The InChIKey is HCSPXINWMVGKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10-12-6-5-11(17(18)19)9-13(12)16(15-10)14(2)7-3-4-8-20-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole?
3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole has a molecular weight of 275.31 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyloxan-2-yl)-6-nitroindazole is sourced from PubChem (CID 71192528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).