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

C19H17N3O7 — CID 9088291

IUPACmethyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C19H17N3O7/c1-11-3-4-12(19(25)28-2)7-14(11)20-17(23)9-21-15-8-13(22(26)27)5-6-16(15)29-10-18(21)24/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeyCLVWHUCBGVILPF-UHFFFAOYSA-N
MW399.36 g/mol
LogP2.05
Rot. Bonds5

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

methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (PubChem CID 9088291) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
PubChem CID9088291
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Namemethyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c1
InChIInChI=1S/C19H17N3O7/c1-11-3-4-12(19(25)28-2)7-14(11)20-17(23)9-21-15-8-13(22(26)27)5-6-16(15)29-10-18(21)24/h3-8H,9-10H2,1-2H3,(H,20,23)
InChIKeyCLVWHUCBGVILPF-UHFFFAOYSA-N
XLogP2.05
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55887556
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55985098
2,4-dimethyl-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084851
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55896284
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
N'-ethyl-N'-(4-methylphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9092770

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (CID 9088291) is methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The InChIKey is CLVWHUCBGVILPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-11-3-4-12(19(25)28-2)7-14(11)20-17(23)9-21-15-8-13(22(26)27)5-6-16(15)29-10-18(21)24/h3-8H,9-10H2,1-2H3,(H,20,23).
What are the key properties of methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate has a molecular weight of 399.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 9088291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).