N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C17H14N4O8 — CID 39060413

IUPACN-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H14N4O8/c1-28-14-5-3-10(20(24)25)6-12(14)18-16(22)8-19-9-17(23)29-15-7-11(21(26)27)2-4-13(15)19/h2-7H,8-9H2,1H3,(H,18,22)
InChIKeyRPQAQYQBCVVCAB-UHFFFAOYSA-N
MW402.32 g/mol
LogP1.88
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39060413) has the molecular formula C17H14N4O8 and a molecular weight of 402.32 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39060413
Molecular FormulaC17H14N4O8
Molecular Weight402.32 g/mol
Exact Mass402.08
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H14N4O8/c1-28-14-5-3-10(20(24)25)6-12(14)18-16(22)8-19-9-17(23)29-15-7-11(21(26)27)2-4-13(15)19/h2-7H,8-9H2,1H3,(H,18,22)
InChIKeyRPQAQYQBCVVCAB-UHFFFAOYSA-N
XLogP1.88
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
N-(4-methoxy-3-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060401
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068067
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060509
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39060413) is N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is RPQAQYQBCVVCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O8/c1-28-14-5-3-10(20(24)25)6-12(14)18-16(22)8-19-9-17(23)29-15-7-11(21(26)27)2-4-13(15)19/h2-7H,8-9H2,1H3,(H,18,22).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 402.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39060413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).