2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine

C16H20N4O5 — CID 161167094

IUPAC2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine
SMILESCO.COC1=Cc2ccccc2NN1OC.O=[N+]([O-])c1cccnc1
InChIInChI=1S/C10H12N2O2.C5H4N2O2.CH4O/c1-13-10-7-8-5-3-4-6-9(8)11-12(10)14-2;8-7(9)5-2-1-3-6-4-5;1-2/h3-7,11H,1-2H3;1-4H;2H,1H3
InChIKeyUQRMCXPIYZFNIX-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.43
Rot. Bonds3

About 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine

2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine (PubChem CID 161167094) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine.

Molecular Properties

Compound Name2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine
PubChem CID161167094
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine
SMILESCO.COC1=Cc2ccccc2NN1OC.O=[N+]([O-])c1cccnc1
InChIInChI=1S/C10H12N2O2.C5H4N2O2.CH4O/c1-13-10-7-8-5-3-4-6-9(8)11-12(10)14-2;8-7(9)5-2-1-3-6-4-5;1-2/h3-7,11H,1-2H3;1-4H;2H,1H3
InChIKeyUQRMCXPIYZFNIX-UHFFFAOYSA-N
XLogP2.43
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

9-fluoro-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol
CID 88253181
5-amino-9-fluoro-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
CID 70282994
4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
CID 70283126
9-fluoro-4-methyl-2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
CID 70287043
2-(6-methyl-3-pyridinyl)-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
CID 70287183
2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
CID 88252339
9-fluoro-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
CID 88253180
2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
CID 88253259
4-methyl-2-(6-methyl-3-pyridinyl)-5-nitro-1H-triazolo[1,5-a]quinolin-1-ium-3-ol hydroxide
CID 88254305
ethane;N'-(2-methyl-5-nitrophenyl)-N-[methyl(pyridin-3-yl)amino]ethanimidamide
CID 143267094
8-[Hydroxy(oxido)azaniumyl]-7-methyl-4-(6-methyl-3-pyridinyl)-4-aza-2-azonia-3-azanidatricyclo[7.4.0.02,6]trideca-1(13),5,7,9,11-pentaen-5-olate
CID 163456346
2-(6-chloro-3-pyridinyl)-4-methyl-5-nitro-1H-triazolo[1,5-a]quinolin-3-ol;hydrate
CID 173291959

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine?
The IUPAC name of 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine (CID 161167094) is 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine.
What is the SMILES notation for 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine?
The canonical SMILES for 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine is CO.COC1=Cc2ccccc2NN1OC.O=[N+]([O-])c1cccnc1.
What is the InChIKey of 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine?
The InChIKey is UQRMCXPIYZFNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C5H4N2O2.CH4O/c1-13-10-7-8-5-3-4-6-9(8)11-12(10)14-2;8-7(9)5-2-1-3-6-4-5;1-2/h3-7,11H,1-2H3;1-4H;2H,1H3.
What are the key properties of 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine?
2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine has a molecular weight of 348.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-1H-cinnoline;methanol;3-nitropyridine is sourced from PubChem (CID 161167094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).