N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C16H11Cl2N3O5 — CID 17430908

IUPACN-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl2N3O5/c17-9-1-3-11(18)12(5-9)19-15(22)7-20-13-6-10(21(24)25)2-4-14(13)26-8-16(20)23/h1-6H,7-8H2,(H,19,22)
InChIKeyJBXSUWGCIIBMNA-UHFFFAOYSA-N
MW396.19 g/mol
LogP3.27
Rot. Bonds4

About N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 17430908) has the molecular formula C16H11Cl2N3O5 and a molecular weight of 396.19 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID17430908
Molecular FormulaC16H11Cl2N3O5
Molecular Weight396.19 g/mol
Exact Mass395.01
IUPAC NameN-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H11Cl2N3O5/c17-9-1-3-11(18)12(5-9)19-15(22)7-20-13-6-10(21(24)25)2-4-14(13)26-8-16(20)23/h1-6H,7-8H2,(H,19,22)
InChIKeyJBXSUWGCIIBMNA-UHFFFAOYSA-N
XLogP3.27
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55896284
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748
methyl 4-methyl-3-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 9088291
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[2-(dimethylsulfamoyl)phenyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55985098
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dichlorophenyl)acetamide
CID 23409530
N-(2-methyl-4-propan-2-yloxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55887556
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-(2-bromophenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3494008
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 17430908) is N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is JBXSUWGCIIBMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O5/c17-9-1-3-11(18)12(5-9)19-15(22)7-20-13-6-10(21(24)25)2-4-14(13)26-8-16(20)23/h1-6H,7-8H2,(H,19,22).
What are the key properties of N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 396.19 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 17430908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).