ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate

C16H15N3O8 — CID 101035531

IUPACethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1cc(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C16H15N3O8/c1-4-27-16(22)14(8(2)20)10-7-13(21)17(3)15-11(10)5-9(18(23)24)6-12(15)19(25)26/h5-7,14H,4H2,1-3H3
InChIKeyWKBHDYZIDUVYOQ-UHFFFAOYSA-N
MW377.31 g/mol
LogP1.59
Rot. Bonds6

About ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate

ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate (PubChem CID 101035531) has the molecular formula C16H15N3O8 and a molecular weight of 377.31 g/mol. Its IUPAC name is ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate
PubChem CID101035531
Molecular FormulaC16H15N3O8
Molecular Weight377.31 g/mol
Exact Mass377.09
IUPAC Nameethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)c1cc(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12
InChIInChI=1S/C16H15N3O8/c1-4-27-16(22)14(8(2)20)10-7-13(21)17(3)15-11(10)5-9(18(23)24)6-12(15)19(25)26/h5-7,14H,4H2,1-3H3
InChIKeyWKBHDYZIDUVYOQ-UHFFFAOYSA-N
XLogP1.59
TPSA151.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

1-methyl-6,8-dinitro-4-phenacylquinolin-2-one
CID 11326075
3-(2,4-dinitro-6-propan-2-ylphenyl)pentane-2,4-dione
CID 14207567
ethyl (2R)-2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
CID 124518473
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one
CID 166440012
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
ethyl 2-(2-hydroxy-5,7-dinitro-3-nitrosoindol-1-yl)acetate
CID 135721065
ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate
CID 11059081
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
diethyl 2-[4-(4-nitrophenyl)phenyl]propanedioate
CID 59464037
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
CID 14304763

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate?
The IUPAC name of ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate (CID 101035531) is ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate is CCOC(=O)C(C(C)=O)c1cc(=O)n(C)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate?
The InChIKey is WKBHDYZIDUVYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O8/c1-4-27-16(22)14(8(2)20)10-7-13(21)17(3)15-11(10)5-9(18(23)24)6-12(15)19(25)26/h5-7,14H,4H2,1-3H3.
What are the key properties of ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate?
ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate has a molecular weight of 377.31 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-6,8-dinitro-2-oxoquinolin-4-yl)-3-oxobutanoate is sourced from PubChem (CID 101035531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).