2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one

C32H27ClN6O10 — CID 159344383

IUPAC2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one
SMILESCOc1cc2[nH]ccc(=O)c2cc1OC.COc1cc2nccc(Oc3ccc([N+](=O)[O-])cn3)c2cc1OC.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C16H13N3O5.C11H11NO3.C5H3ClN2O2/c1-22-14-7-11-12(8-15(14)23-2)17-6-5-13(11)24-16-4-3-10(9-18-16)19(20)21;1-14-10-5-7-8(6-11(10)15-2)12-4-3-9(7)13;6-5-2-1-4(3-7-5)8(9)10/h3-9H,1-2H3;3-6H,1-2H3,(H,12,13);1-3H
InChIKeyLGNNKIGTJXCIQJ-UHFFFAOYSA-N
MW691.05 g/mol
LogP6.54
Rot. Bonds8

About 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one

2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one (PubChem CID 159344383) has the molecular formula C32H27ClN6O10 and a molecular weight of 691.05 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one
PubChem CID159344383
Molecular FormulaC32H27ClN6O10
Molecular Weight691.05 g/mol
Exact Mass690.15
IUPAC Name2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one
SMILESCOc1cc2[nH]ccc(=O)c2cc1OC.COc1cc2nccc(Oc3ccc([N+](=O)[O-])cn3)c2cc1OC.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C16H13N3O5.C11H11NO3.C5H3ClN2O2/c1-22-14-7-11-12(8-15(14)23-2)17-6-5-13(11)24-16-4-3-10(9-18-16)19(20)21;1-14-10-5-7-8(6-11(10)15-2)12-4-3-9(7)13;6-5-2-1-4(3-7-5)8(9)10/h3-9H,1-2H3;3-6H,1-2H3,(H,12,13);1-3H
InChIKeyLGNNKIGTJXCIQJ-UHFFFAOYSA-N
XLogP6.54
TPSA203.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.05
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one?
The IUPAC name of 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one (CID 159344383) is 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one.
What is the SMILES notation for 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one?
The canonical SMILES for 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one is COc1cc2[nH]ccc(=O)c2cc1OC.COc1cc2nccc(Oc3ccc([N+](=O)[O-])cn3)c2cc1OC.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one?
The InChIKey is LGNNKIGTJXCIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5.C11H11NO3.C5H3ClN2O2/c1-22-14-7-11-12(8-15(14)23-2)17-6-5-13(11)24-16-4-3-10(9-18-16)19(20)21;1-14-10-5-7-8(6-11(10)15-2)12-4-3-9(7)13;6-5-2-1-4(3-7-5)8(9)10/h3-9H,1-2H3;3-6H,1-2H3,(H,12,13);1-3H.
What are the key properties of 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one?
2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one has a molecular weight of 691.05 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;6,7-dimethoxy-4-[(5-nitro-2-pyridinyl)oxy]quinoline;6,7-dimethoxy-1H-quinolin-4-one is sourced from PubChem (CID 159344383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).