2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole

C25H30N6O6 — CID 157070738

IUPAC2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
SMILESCC1CCCCO1.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2C1CCCCO1
InChIInChI=1S/C12H13N3O3.C7H5N3O2.C6H12O/c16-15(17)11-5-3-4-10-9(11)8-13-14(10)12-6-1-2-7-18-12;11-10(12)7-3-1-2-6-5(7)4-8-9-6;1-6-4-2-3-5-7-6/h3-5,8,12H,1-2,6-7H2;1-4H,(H,8,9);6H,2-5H2,1H3
InChIKeyACKAOZVDTSQMCZ-UHFFFAOYSA-N
MW510.55 g/mol
LogP5.69
Rot. Bonds3

About 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole

2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole (PubChem CID 157070738) has the molecular formula C25H30N6O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
PubChem CID157070738
Molecular FormulaC25H30N6O6
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole
SMILESCC1CCCCO1.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2C1CCCCO1
InChIInChI=1S/C12H13N3O3.C7H5N3O2.C6H12O/c16-15(17)11-5-3-4-10-9(11)8-13-14(10)12-6-1-2-7-18-12;11-10(12)7-3-1-2-6-5(7)4-8-9-6;1-6-4-2-3-5-7-6/h3-5,8,12H,1-2,6-7H2;1-4H,(H,8,9);6H,2-5H2,1H3
InChIKeyACKAOZVDTSQMCZ-UHFFFAOYSA-N
XLogP5.69
TPSA151.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-(oxan-2-yl)pyrazol-3-yl]-1H-indazole
CID 135064286
3-[(E)-2-(4-methyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
CID 22136508
4-Nitro-2-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 23134615
6-(1H-Indol-4-yl)-4-nitro-2-(tetrahydro-2H-pyran-2-yl)-2H-indazole
CID 58268008
4-nitro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole
CID 59548298
3-[2-(4-Methyl-pyridin-2-yl)-vinyl]-6-nitro-1-(tetrahydro-pyran-2-yl)-1H-indazole
CID 69354503
3-[2-(4-Methyl-2-pyridinyl)ethenyl]-4-nitro-1-(oxan-2-yl)indazole
CID 69652809
2-benzyl-5-nitroindazole;5-nitro-1H-indazole
CID 88334786
4-Nitro-1-(oxan-2-yl)-3-(2-pyridin-2-ylethenyl)indazole
CID 141425615
3-[2-(4-Ethyl-2-pyridinyl)ethenyl]-6-nitro-1-(oxan-2-yl)indazole
CID 142912711
1-cyclopropylindazol-4-amine;1-cyclopropyl-4-nitroindazole;4-nitro-1H-indazole
CID 157084509
ethane;5-methyl-1H-indazole;5-methyl-1-(oxan-2-yl)indazole
CID 157132633

Frequently Asked Questions

What is the IUPAC name of 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole (CID 157070738) is 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole is CC1CCCCO1.O=[N+]([O-])c1cccc2[nH]ncc12.O=[N+]([O-])c1cccc2c1cnn2C1CCCCO1.
What is the InChIKey of 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole?
The InChIKey is ACKAOZVDTSQMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C7H5N3O2.C6H12O/c16-15(17)11-5-3-4-10-9(11)8-13-14(10)12-6-1-2-7-18-12;11-10(12)7-3-1-2-6-5(7)4-8-9-6;1-6-4-2-3-5-7-6/h3-5,8,12H,1-2,6-7H2;1-4H,(H,8,9);6H,2-5H2,1H3.
What are the key properties of 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole?
2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole has a molecular weight of 510.55 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxane;4-nitro-1H-indazole;4-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 157070738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).