1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium

C17H14N4O3 — CID 24982192

IUPAC1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCc1ccc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1
InChIInChI=1S/C17H14N4O3/c1-11-2-4-12(5-3-11)16-17-14-7-6-13(21(23)24)10-15(14)20(22)19(17)9-8-18-16/h2-7,10H,8-9H2,1H3
InChIKeyQMAWECFNTYSTQT-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.34
Rot. Bonds2

About 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium

1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 24982192) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID24982192
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCc1ccc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1
InChIInChI=1S/C17H14N4O3/c1-11-2-4-12(5-3-11)16-17-14-7-6-13(21(23)24)10-15(14)20(22)19(17)9-8-18-16/h2-7,10H,8-9H2,1H3
InChIKeyQMAWECFNTYSTQT-UHFFFAOYSA-N
XLogP2.34
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-6-nitro-2H-indazole
CID 81289
1H-Indazole, 1-methyl-6-nitro-
CID 81290
6-Nitro-2-phenyl-2H-indazole
CID 555231
2-(4-Methylphenyl)-6-nitro-2H-indazole
CID 620060
1-(2-methylphenyl)-4,6-dinitro-1H-indazole
CID 3932660
6-nitro-2-(3-nitrophenyl)-2H-indazole
CID 4413334
N,N-Diethyl-5-nitropyrazolo(3,4,5-kl)acridine-2(6H)-ethanamine
CID 3062798
N,N-diethyl-2-(8-methyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-14-yl)ethanamine
CID 13588235
14-[2-(dimethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine
CID 135997757
14-[2-(diethylamino)ethyl]-N,N-dimethyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-4-amine
CID 136076416
N,N-diethyl-2-(4-methyl-10-nitro-8,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)ethanamine
CID 136076427
1-methyl-5-nitro-3-phenyl-1H-indazole
CID 2986335

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 24982192) is 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is Cc1ccc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is QMAWECFNTYSTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-11-2-4-12(5-3-11)16-17-14-7-6-13(21(23)24)10-15(14)20(22)19(17)9-8-18-16/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 322.32 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-8-nitro-6-oxido-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 24982192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).