diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate

C16H17N2O7+ — CID 6332358

IUPACdiethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=C[N+](=O)C2C=CC=CC2=C1[N+](=O)[O-]
InChIInChI=1S/C16H17N2O7/c1-3-24-15(19)13(16(20)25-4-2)11-9-17(21)12-8-6-5-7-10(12)14(11)18(22)23/h5-9,12-13H,3-4H2,1-2H3/q+1
InChIKeyZIKKPXSWSGRJSP-UHFFFAOYSA-N
MW349.32 g/mol
LogP1.43
Rot. Bonds6

About diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate

diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate (PubChem CID 6332358) has the molecular formula C16H17N2O7+ and a molecular weight of 349.32 g/mol. Its IUPAC name is diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate
PubChem CID6332358
Molecular FormulaC16H17N2O7+
Molecular Weight349.32 g/mol
Exact Mass349.10
IUPAC Namediethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1=C[N+](=O)C2C=CC=CC2=C1[N+](=O)[O-]
InChIInChI=1S/C16H17N2O7/c1-3-24-15(19)13(16(20)25-4-2)11-9-17(21)12-8-6-5-7-10(12)14(11)18(22)23/h5-9,12-13H,3-4H2,1-2H3/q+1
InChIKeyZIKKPXSWSGRJSP-UHFFFAOYSA-N
XLogP1.43
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
CID 124518473
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate
CID 139679093
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
3-O-tert-butyl 1-O-ethyl (2R)-2-(2-methyl-6-nitro-3-pyridinyl)propanedioate
CID 129408312
3-O-tert-butyl 1-O-ethyl 2-(2-methyl-6-nitro-3-pyridinyl)propanedioate
CID 86693020
ethyl 3-oxo-2-pyridin-4-ylbutanoate
CID 54340511
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate?
The IUPAC name of diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate (CID 6332358) is diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1=C[N+](=O)C2C=CC=CC2=C1[N+](=O)[O-].
What is the InChIKey of diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate?
The InChIKey is ZIKKPXSWSGRJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O7/c1-3-24-15(19)13(16(20)25-4-2)11-9-17(21)12-8-6-5-7-10(12)14(11)18(22)23/h5-9,12-13H,3-4H2,1-2H3/q+1.
What are the key properties of diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate?
diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate has a molecular weight of 349.32 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(4-nitro-1-oxo-8aH-quinolin-1-ium-3-yl)propanedioate is sourced from PubChem (CID 6332358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).