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

C16H12BrN3O5 — CID 39060476

IUPACN-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O5/c17-10-1-3-11(4-2-10)18-15(21)8-19-9-16(22)25-14-7-12(20(23)24)5-6-13(14)19/h1-7H,8-9H2,(H,18,21)
InChIKeyRMRQVFXBFNRTME-UHFFFAOYSA-N
MW406.19 g/mol
LogP2.72
Rot. Bonds4

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

N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39060476) has the molecular formula C16H12BrN3O5 and a molecular weight of 406.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39060476
Molecular FormulaC16H12BrN3O5
Molecular Weight406.19 g/mol
Exact Mass405.00
IUPAC NameN-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O5/c17-10-1-3-11(4-2-10)18-15(21)8-19-9-16(22)25-14-7-12(20(23)24)5-6-13(14)19/h1-7H,8-9H2,(H,18,21)
InChIKeyRMRQVFXBFNRTME-UHFFFAOYSA-N
XLogP2.72
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 52.72
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': '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

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-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-(2,4,5-trichlorophenyl)acetamide
CID 39060542
N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
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)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39060476) is N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is O=C(CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is RMRQVFXBFNRTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O5/c17-10-1-3-11(4-2-10)18-15(21)8-19-9-16(22)25-14-7-12(20(23)24)5-6-13(14)19/h1-7H,8-9H2,(H,18,21).
What are the key properties of N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 406.19 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39060476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).