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

C16H10Cl3N3O5 — CID 39060542

IUPAC2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3N3O5/c17-9-4-11(19)12(5-10(9)18)20-15(23)6-21-7-16(24)27-14-3-8(22(25)26)1-2-13(14)21/h1-5H,6-7H2,(H,20,23)
InChIKeyKQDFBHXKXSEQSS-UHFFFAOYSA-N
MW430.63 g/mol
LogP3.92
Rot. Bonds4

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

2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 39060542) has the molecular formula C16H10Cl3N3O5 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID39060542
Molecular FormulaC16H10Cl3N3O5
Molecular Weight430.63 g/mol
Exact Mass428.97
IUPAC Name2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H10Cl3N3O5/c17-9-4-11(19)12(5-10(9)18)20-15(23)6-21-7-16(24)27-14-3-8(22(25)26)1-2-13(14)21/h1-5H,6-7H2,(H,20,23)
InChIKeyKQDFBHXKXSEQSS-UHFFFAOYSA-N
XLogP3.92
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
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-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
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
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39059327
N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060642

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide (CID 39060542) is 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide is O=C(CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is KQDFBHXKXSEQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O5/c17-9-4-11(19)12(5-10(9)18)20-15(23)6-21-7-16(24)27-14-3-8(22(25)26)1-2-13(14)21/h1-5H,6-7H2,(H,20,23).
What are the key properties of 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide?
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 430.63 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 39060542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).