methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

C18H15N3O7 — CID 39060589

IUPACmethyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C18H15N3O7/c1-27-18(24)11-3-2-4-12(7-11)19-16(22)9-20-10-17(23)28-15-8-13(21(25)26)5-6-14(15)20/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyUPGQUFCYLOAOMG-UHFFFAOYSA-N
MW385.33 g/mol
LogP1.75
Rot. Bonds5

About methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate

methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (PubChem CID 39060589) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
PubChem CID39060589
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Namemethyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C18H15N3O7/c1-27-18(24)11-3-2-4-12(7-11)19-16(22)9-20-10-17(23)28-15-8-13(21(25)26)5-6-14(15)20/h2-8H,9-10H2,1H3,(H,19,22)
InChIKeyUPGQUFCYLOAOMG-UHFFFAOYSA-N
XLogP1.75
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441
N-(4-methoxy-3-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060401
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
N-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060642
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829
N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068067

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate (CID 39060589) is methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
The InChIKey is UPGQUFCYLOAOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-27-18(24)11-3-2-4-12(7-11)19-16(22)9-20-10-17(23)28-15-8-13(21(25)26)5-6-14(15)20/h2-8H,9-10H2,1H3,(H,19,22).
What are the key properties of methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate?
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate has a molecular weight of 385.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 39060589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).