ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate

C12H13N3O6 — CID 60810528

IUPACethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
SMILESCCOC(=O)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C12H13N3O6/c1-2-20-12(17)5-13-7-3-8-10(4-9(7)15(18)19)21-6-11(16)14-8/h3-4,13H,2,5-6H2,1H3,(H,14,16)
InChIKeyULNOSSWYIDWBHO-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.90
Rot. Bonds5

About ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate

ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate (PubChem CID 60810528) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
PubChem CID60810528
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Nameethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
SMILESCCOC(=O)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C12H13N3O6/c1-2-20-12(17)5-13-7-3-8-10(4-9(7)15(18)19)21-6-11(16)14-8/h3-4,13H,2,5-6H2,1H3,(H,14,16)
InChIKeyULNOSSWYIDWBHO-UHFFFAOYSA-N
XLogP0.90
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479255
6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 64597566
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
6-[[2-(2-chlorophenyl)-2-hydroxypropyl]amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133472921
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918
6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 106186170
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 115698455
6-[2-(4-fluorophenyl)ethylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 78878660

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate?
The IUPAC name of ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate (CID 60810528) is ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate is CCOC(=O)CNc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate?
The InChIKey is ULNOSSWYIDWBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c1-2-20-12(17)5-13-7-3-8-10(4-9(7)15(18)19)21-6-11(16)14-8/h3-4,13H,2,5-6H2,1H3,(H,14,16).
What are the key properties of ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate?
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate has a molecular weight of 295.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate is sourced from PubChem (CID 60810528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).