6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)

C50H52N14O6 — CID 159727855

IUPAC6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)
SMILESC=Cc1ccc2c(c1[N+](=O)[O-])CN=C2.C=Cc1ccc2cn(C)nc2c1[N+](=O)[O-].C=Cc1ccc2cnn(C)c2c1[N+](=O)[O-].CCc1ccc2cn(C)nc2c1N.CCc1ccc2cn(C)nc2c1N
InChIInChI=1S/2C10H9N3O2.2C10H13N3.C10H8N2O2/c1-3-7-4-5-8-6-12(2)11-9(8)10(7)13(14)15;1-3-7-4-5-8-6-11-12(2)9(8)10(7)13(14)15;2*1-3-7-4-5-8-6-13(2)12-10(8)9(7)11;1-2-7-3-4-8-5-11-6-9(8)10(7)12(13)14/h2*3-6H,1H2,2H3;2*4-6H,3,11H2,1-2H3;2-5H,1,6H2
InChIKeyNAVYZXQSFVPRLN-UHFFFAOYSA-N
MW945.06 g/mol
LogP9.86
Rot. Bonds8

About 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)

6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine) (PubChem CID 159727855) has the molecular formula C50H52N14O6 and a molecular weight of 945.06 g/mol. Its IUPAC name is 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine).

Molecular Properties

Compound Name6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)
PubChem CID159727855
Molecular FormulaC50H52N14O6
Molecular Weight945.06 g/mol
Exact Mass944.42
IUPAC Name6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)
SMILESC=Cc1ccc2c(c1[N+](=O)[O-])CN=C2.C=Cc1ccc2cn(C)nc2c1[N+](=O)[O-].C=Cc1ccc2cnn(C)c2c1[N+](=O)[O-].CCc1ccc2cn(C)nc2c1N.CCc1ccc2cn(C)nc2c1N
InChIInChI=1S/2C10H9N3O2.2C10H13N3.C10H8N2O2/c1-3-7-4-5-8-6-12(2)11-9(8)10(7)13(14)15;1-3-7-4-5-8-6-11-12(2)9(8)10(7)13(14)15;2*1-3-7-4-5-8-6-13(2)12-10(8)9(7)11;1-2-7-3-4-8-5-11-6-9(8)10(7)12(13)14/h2*3-6H,1H2,2H3;2*4-6H,3,11H2,1-2H3;2-5H,1,6H2
InChIKeyNAVYZXQSFVPRLN-UHFFFAOYSA-N
XLogP9.86
TPSA265.10 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.06
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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

6-ethenyl-1-methyl-7-nitroindazole
CID 137443537
1-methyl-6-nitroindazol-7-amine
CID 76846031
1,6-dimethyl-7-nitroindazole
CID 170964555
N,N,1-trimethyl-7-nitroindazol-6-amine
CID 170965039
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
CID 59778801
6-[bromo(difluoro)methoxy]-1-methyl-7-nitroindazole
CID 170969318
N,4-diethyl-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 146093218
N-(6-ethyl-1-methylindazol-7-yl)acetamide
CID 167348397
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
5-ethyl-1-methyl-4-nitropyrazole
CID 154882110
4-ethyl-1-methylpyrazol-5-amine
CID 22456644
7-chloro-1-methylindazole-6-carbaldehyde
CID 117109713

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)?
The IUPAC name of 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine) (CID 159727855) is 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine).
What is the SMILES notation for 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)?
The canonical SMILES for 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine) is C=Cc1ccc2c(c1[N+](=O)[O-])CN=C2.C=Cc1ccc2cn(C)nc2c1[N+](=O)[O-].C=Cc1ccc2cnn(C)c2c1[N+](=O)[O-].CCc1ccc2cn(C)nc2c1N.CCc1ccc2cn(C)nc2c1N.
What is the InChIKey of 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)?
The InChIKey is NAVYZXQSFVPRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9N3O2.2C10H13N3.C10H8N2O2/c1-3-7-4-5-8-6-12(2)11-9(8)10(7)13(14)15;1-3-7-4-5-8-6-11-12(2)9(8)10(7)13(14)15;2*1-3-7-4-5-8-6-13(2)12-10(8)9(7)11;1-2-7-3-4-8-5-11-6-9(8)10(7)12(13)14/h2*3-6H,1H2,2H3;2*4-6H,3,11H2,1-2H3;2-5H,1,6H2.
What are the key properties of 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine)?
6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine) has a molecular weight of 945.06 g/mol, XLogP of 9.86, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-1-methyl-7-nitroindazole;6-ethenyl-2-methyl-7-nitroindazole;6-ethenyl-7-nitro-1H-isoindole;bis(6-ethyl-2-methylindazol-7-amine) is sourced from PubChem (CID 159727855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).