methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate

C17H14N2O6 — CID 28561226

IUPACmethyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@H](c2ccccc2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14N2O6/c1-24-15(20)10-18-13-9-12(19(22)23)7-8-14(13)25-16(17(18)21)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3/t16-/m0/s1
InChIKeyZTYGBAYIBROHPG-INIZCTEOSA-N
MW342.31 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate

methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate (PubChem CID 28561226) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
PubChem CID28561226
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Namemethyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@H](c2ccccc2)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H14N2O6/c1-24-15(20)10-18-13-9-12(19(22)23)7-8-14(13)25-16(17(18)21)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3/t16-/m0/s1
InChIKeyZTYGBAYIBROHPG-INIZCTEOSA-N
XLogP2.23
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 126471940
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
6-amino-4-ethyl-2-phenyl-1,4-benzoxazin-3-one
CID 82022163
2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82142593
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-nitro-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 23555311
2-benzyl-4-methyl-6-nitro-1,4-benzoxazin-3-one
CID 14423997
6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 51319036
4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]-6-nitro-2-phenylpyrido[3,2-b][1,4]oxazin-3-one
CID 110831810
4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
CID 82143236
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate (CID 28561226) is methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate is COC(=O)CN1C(=O)[C@H](c2ccccc2)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate?
The InChIKey is ZTYGBAYIBROHPG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-24-15(20)10-18-13-9-12(19(22)23)7-8-14(13)25-16(17(18)21)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3/t16-/m0/s1.
What are the key properties of methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate?
methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate has a molecular weight of 342.31 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 28561226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).