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

C18H16N2O6 — CID 126471940

IUPACmethyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(C)Oc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C18H16N2O6/c1-11-17(21)19(10-12-4-3-5-13(8-12)18(22)25-2)15-9-14(20(23)24)6-7-16(15)26-11/h3-9,11H,10H2,1-2H3
InChIKeySGWWMIUUEHDJIS-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.70
Rot. Bonds4

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

methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (PubChem CID 126471940) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
PubChem CID126471940
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Namemethyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C(=O)C(C)Oc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C18H16N2O6/c1-11-17(21)19(10-12-4-3-5-13(8-12)18(22)25-2)15-9-14(20(23)24)6-7-16(15)26-11/h3-9,11H,10H2,1-2H3
InChIKeySGWWMIUUEHDJIS-UHFFFAOYSA-N
XLogP2.70
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.70
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-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196
4-(2-amino-2-methylpropyl)-2-methyl-6-nitro-1,4-benzoxazin-3-one
CID 82143236
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
(3-nitrophenyl)methyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55463553
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789
ethane;methyl 3-nitrobenzoate
CID 166455377
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
CID 28561226
methyl 3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
CID 41293042
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
methyl 3-[(5-nitro-2-propan-2-ylphenyl)methyl]benzoate
CID 25216358

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate (CID 126471940) is methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is COC(=O)c1cccc(CN2C(=O)C(C)Oc3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
The InChIKey is SGWWMIUUEHDJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c1-11-17(21)19(10-12-4-3-5-13(8-12)18(22)25-2)15-9-14(20(23)24)6-7-16(15)26-11/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate?
methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate has a molecular weight of 356.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-6-nitro-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate is sourced from PubChem (CID 126471940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).