6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline

C18H12N6O5 — CID 166450252

IUPAC6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline
SMILESO=[N+]([O-])c1cc2cccnc2cc1OCc1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C18H12N6O5/c25-23(26)16-6-2-1-5-15(16)22-10-13(20-21-22)11-29-18-9-14-12(4-3-7-19-14)8-17(18)24(27)28/h1-10H,11H2
InChIKeyQYAQVBXFMCEQPA-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.21
Rot. Bonds6

About 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline

6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline (PubChem CID 166450252) has the molecular formula C18H12N6O5 and a molecular weight of 392.33 g/mol. Its IUPAC name is 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline.

Molecular Properties

Compound Name6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline
PubChem CID166450252
Molecular FormulaC18H12N6O5
Molecular Weight392.33 g/mol
Exact Mass392.09
IUPAC Name6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline
SMILESO=[N+]([O-])c1cc2cccnc2cc1OCc1cn(-c2ccccc2[N+](=O)[O-])nn1
InChIInChI=1S/C18H12N6O5/c25-23(26)16-6-2-1-5-15(16)22-10-13(20-21-22)11-29-18-9-14-12(4-3-7-19-14)8-17(18)24(27)28/h1-10H,11H2
InChIKeyQYAQVBXFMCEQPA-UHFFFAOYSA-N
XLogP3.21
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
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

7-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]-6-nitroquinoline
CID 166450237
7-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-6-nitroquinoline
CID 166450205
4-[(4-chloro-2-nitrophenoxy)methyl]-1-(2-chlorophenyl)triazole
CID 141447831
N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-3-nitrophenyl]acetamide
CID 167531306
N-[2-[4-(naphthalen-1-yloxymethyl)triazol-1-yl]-4-nitrophenyl]acetamide
CID 167531304
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220510
4-(diethoxymethyl)-1-(2-nitrophenyl)triazole
CID 66215222
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470
2-[4-(diphenylphosphorylmethyl)triazol-1-yl]-3-nitropyridine
CID 139228993
2-[(2-nitrophenoxy)methyl]imidazo[1,2-a]pyrimidine
CID 703407
4-[(5-fluoro-2-nitrophenoxy)methyl]-1-methyltriazole
CID 103866197
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248

Frequently Asked Questions

What is the IUPAC name of 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline?
The IUPAC name of 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline (CID 166450252) is 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline.
What is the SMILES notation for 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline?
The canonical SMILES for 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline is O=[N+]([O-])c1cc2cccnc2cc1OCc1cn(-c2ccccc2[N+](=O)[O-])nn1.
What is the InChIKey of 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline?
The InChIKey is QYAQVBXFMCEQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O5/c25-23(26)16-6-2-1-5-15(16)22-10-13(20-21-22)11-29-18-9-14-12(4-3-7-19-14)8-17(18)24(27)28/h1-10H,11H2.
What are the key properties of 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline?
6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline has a molecular weight of 392.33 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-7-[[1-(2-nitrophenyl)triazol-4-yl]methoxy]quinoline is sourced from PubChem (CID 166450252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).