methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate

C18H14N2O8 — CID 30122529

IUPACmethyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O8/c1-26-18(23)11-3-5-16(13(7-11)20(24)25)27-8-14(21)10-2-4-15-12(6-10)19-17(22)9-28-15/h2-7H,8-9H2,1H3,(H,19,22)
InChIKeyWYCNGWVSZHKVLX-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.97
Rot. Bonds6

About methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate

methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate (PubChem CID 30122529) has the molecular formula C18H14N2O8 and a molecular weight of 386.32 g/mol. Its IUPAC name is methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
PubChem CID30122529
Molecular FormulaC18H14N2O8
Molecular Weight386.32 g/mol
Exact Mass386.08
IUPAC Namemethyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N2O8/c1-26-18(23)11-3-5-16(13(7-11)20(24)25)27-8-14(21)10-2-4-15-12(6-10)19-17(22)9-28-15/h2-7H,8-9H2,1H3,(H,19,22)
InChIKeyWYCNGWVSZHKVLX-UHFFFAOYSA-N
XLogP1.97
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 29219624
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate
CID 33064243
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8560279
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 30817127
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethylphenoxy)acetate
CID 2370662

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate (CID 30122529) is methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate is COC(=O)c1ccc(OCC(=O)c2ccc3c(c2)NC(=O)CO3)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate?
The InChIKey is WYCNGWVSZHKVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O8/c1-26-18(23)11-3-5-16(13(7-11)20(24)25)27-8-14(21)10-2-4-15-12(6-10)19-17(22)9-28-15/h2-7H,8-9H2,1H3,(H,19,22).
What are the key properties of methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate?
methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate has a molecular weight of 386.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate is sourced from PubChem (CID 30122529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).