ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one

C24H25N3O10 — CID 159102111

IUPACethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(C)c([N+](=O)[O-])cc21.Cc1cc2c(cc1[N+](=O)[O-])CC(=O)CO2
InChIInChI=1S/C14H16N2O6.C10H9NO4/c1-4-21-14(18)9(3)15-11-6-10(16(19)20)8(2)5-12(11)22-7-13(15)17;1-6-2-10-7(3-8(12)5-15-10)4-9(6)11(13)14/h5-6,9H,4,7H2,1-3H3;2,4H,3,5H2,1H3
InChIKeyKDKMAPXQUSVXTQ-UHFFFAOYSA-N
MW515.48 g/mol
LogP2.99
Rot. Bonds5

About ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one

ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one (PubChem CID 159102111) has the molecular formula C24H25N3O10 and a molecular weight of 515.48 g/mol. Its IUPAC name is ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one.

Molecular Properties

Compound Nameethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one
PubChem CID159102111
Molecular FormulaC24H25N3O10
Molecular Weight515.48 g/mol
Exact Mass515.15
IUPAC Nameethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one
SMILESCCOC(=O)C(C)N1C(=O)COc2cc(C)c([N+](=O)[O-])cc21.Cc1cc2c(cc1[N+](=O)[O-])CC(=O)CO2
InChIInChI=1S/C14H16N2O6.C10H9NO4/c1-4-21-14(18)9(3)15-11-6-10(16(19)20)8(2)5-12(11)22-7-13(15)17;1-6-2-10-7(3-8(12)5-15-10)4-9(6)11(13)14/h5-6,9H,4,7H2,1-3H3;2,4H,3,5H2,1H3
InChIKeyKDKMAPXQUSVXTQ-UHFFFAOYSA-N
XLogP2.99
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

ethyl 2-(6-bromo-7-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 86727626
ethyl 2-(6-amino-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(7-fluoro-6-nitro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
CID 159939466
ethyl 2-(6-bromo-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-bromo-7-fluoro-3-sulfanylidene-1,4-benzoxazin-4-yl)propanoate
CID 162023482
ethyl 2-(6-acetyl-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate;ethyl 2-(6-acetyloxy-7-fluoro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 160964467
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate
CID 86727357
ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 86727355
acetic acid;ethyl 2-(4-isocyano-2-nitrophenoxy)acetate;iron;6-isocyano-4H-chromen-3-one
CID 159499547
tert-butyl 3-[[4-(1-ethoxy-1-oxopropan-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]oxy]-3-methylazetidine-1-carboxylate;ethyl 2-[7-fluoro-6-(3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 158873903
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
diethyl 2-[5-(4-ethoxycarbonylpiperazin-1-yl)-2,4-dinitrophenyl]propanedioate
CID 15984433
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806
ethyl (2R)-2-(6-nitro-3-sulfanylidene-1,4-benzothiazin-4-yl)propanoate
CID 129410145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one?
The IUPAC name of ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one (CID 159102111) is ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one.
What is the SMILES notation for ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one?
The canonical SMILES for ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one is CCOC(=O)C(C)N1C(=O)COc2cc(C)c([N+](=O)[O-])cc21.Cc1cc2c(cc1[N+](=O)[O-])CC(=O)CO2.
What is the InChIKey of ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one?
The InChIKey is KDKMAPXQUSVXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6.C10H9NO4/c1-4-21-14(18)9(3)15-11-6-10(16(19)20)8(2)5-12(11)22-7-13(15)17;1-6-2-10-7(3-8(12)5-15-10)4-9(6)11(13)14/h5-6,9H,4,7H2,1-3H3;2,4H,3,5H2,1H3.
What are the key properties of ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one?
ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one has a molecular weight of 515.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate;7-methyl-6-nitro-4H-chromen-3-one is sourced from PubChem (CID 159102111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).