methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane

C39H36N6O3 — CID 157066991

IUPACmethane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane
SMILESC.C1CCOC1.Nc1ccc2cn(-c3ccc4ccccc4c3)nc2c1.O=[N+]([O-])c1ccc2cn(-c3ccc4ccccc4c3)nc2c1
InChIInChI=1S/C17H11N3O2.C17H13N3.C4H8O.CH4/c21-20(22)16-8-6-14-11-19(18-17(14)10-16)15-7-5-12-3-1-2-4-13(12)9-15;18-15-7-5-14-11-20(19-17(14)10-15)16-8-6-12-3-1-2-4-13(12)9-16;1-2-4-5-3-1;/h1-11H;1-11H,18H2;1-4H2;1H4
InChIKeyABZKDXNOYUFHMD-UHFFFAOYSA-N
MW636.76 g/mol
LogP9.28
Rot. Bonds3

About methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane

methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane (PubChem CID 157066991) has the molecular formula C39H36N6O3 and a molecular weight of 636.76 g/mol. Its IUPAC name is methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane.

Molecular Properties

Compound Namemethane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane
PubChem CID157066991
Molecular FormulaC39H36N6O3
Molecular Weight636.76 g/mol
Exact Mass636.28
IUPAC Namemethane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane
SMILESC.C1CCOC1.Nc1ccc2cn(-c3ccc4ccccc4c3)nc2c1.O=[N+]([O-])c1ccc2cn(-c3ccc4ccccc4c3)nc2c1
InChIInChI=1S/C17H11N3O2.C17H13N3.C4H8O.CH4/c21-20(22)16-8-6-14-11-19(18-17(14)10-16)15-7-5-12-3-1-2-4-13(12)9-15;18-15-7-5-14-11-20(19-17(14)10-15)16-8-6-12-3-1-2-4-13(12)9-16;1-2-4-5-3-1;/h1-11H;1-11H,18H2;1-4H2;1H4
InChIKeyABZKDXNOYUFHMD-UHFFFAOYSA-N
XLogP9.28
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-Naphthalen-2-yl-6-nitroindazole
CID 67968310
Ethane;3-(2-ethoxyethenyl)-4-methyl-2-(4-methylphenyl)indazole;4-methyl-2-(4-methylphenyl)indazole
CID 123623557
1-Benzylindazol-5-amine;1-benzyl-5-nitroindazole;methoxymethane
CID 157572210
2-methyl-N-(2-naphthalen-2-ylindazol-6-yl)propanamide;2-methylpropanoyl chloride;2-naphthalen-2-ylindazol-6-amine
CID 157794876
1-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;2-[2-(2-ethoxyethoxy)ethyl]indazol-6-amine;6-nitro-1H-indazole
CID 159550490
4-methyl-1-(oxan-2-yl)indazol-6-amine;N-[4-methyl-1-(oxan-2-yl)indazol-6-yl]-1,1-diphenylmethanimine
CID 160292899
1-methylindazol-6-amine;1-methyl-6-nitroindazole;molecular hydrogen;6-nitro-1H-isoindole
CID 161538900
4-methyl-5-nitro-1H-indazole;4-methyl-5-nitro-1-(oxan-2-yl)indazole;4-methyl-1-(oxan-2-yl)indazol-5-amine
CID 162180164
(3-methylphenyl)boronic acid;1-(3-methylphenyl)indazol-6-amine;1-(3-methylphenyl)-6-nitroindazole;6-nitro-1H-indazole;hydrochloride
CID 165004979
N-(3-nitrophenyl)-1-(oxan-2-yl)-3-[1-(oxan-2-yl)pyrazol-4-yl]indazol-6-amine
CID 176216968
N,N-bis(3-indazol-2-ylphenyl)naphthalen-2-amine
CID 58704141
N,N-bis(3-indazol-2-ylphenyl)naphthalen-1-amine
CID 58704310

Frequently Asked Questions

What is the IUPAC name of methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane?
The IUPAC name of methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane (CID 157066991) is methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane.
What is the SMILES notation for methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane?
The canonical SMILES for methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane is C.C1CCOC1.Nc1ccc2cn(-c3ccc4ccccc4c3)nc2c1.O=[N+]([O-])c1ccc2cn(-c3ccc4ccccc4c3)nc2c1.
What is the InChIKey of methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane?
The InChIKey is ABZKDXNOYUFHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2.C17H13N3.C4H8O.CH4/c21-20(22)16-8-6-14-11-19(18-17(14)10-16)15-7-5-12-3-1-2-4-13(12)9-15;18-15-7-5-14-11-20(19-17(14)10-15)16-8-6-12-3-1-2-4-13(12)9-16;1-2-4-5-3-1;/h1-11H;1-11H,18H2;1-4H2;1H4.
What are the key properties of methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane?
methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane has a molecular weight of 636.76 g/mol, XLogP of 9.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-naphthalen-2-ylindazol-6-amine;2-naphthalen-2-yl-6-nitroindazole;oxolane is sourced from PubChem (CID 157066991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).