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

C16H13BrN2O3 — CID 39058739

IUPACN-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1CC(=O)Oc2ccccc21)Nc1cccc(Br)c1
InChIInChI=1S/C16H13BrN2O3/c17-11-4-3-5-12(8-11)18-15(20)9-19-10-16(21)22-14-7-2-1-6-13(14)19/h1-8H,9-10H2,(H,18,20)
InChIKeyLSDYTACCNDXTIT-UHFFFAOYSA-N
MW361.20 g/mol
LogP2.81
Rot. Bonds3

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

N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39058739) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39058739
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC NameN-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1CC(=O)Oc2ccccc21)Nc1cccc(Br)c1
InChIInChI=1S/C16H13BrN2O3/c17-11-4-3-5-12(8-11)18-15(20)9-19-10-16(21)22-14-7-2-1-6-13(14)19/h1-8H,9-10H2,(H,18,20)
InChIKeyLSDYTACCNDXTIT-UHFFFAOYSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837567
N-(3-methylsulfanylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058981
N-(4-fluorophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837565
N-(4-iodophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837568
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
2-chloro-5-[[2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39058832
N-(3-chloro-4-methylphenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 18837562
2-(2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 39058916
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetate
CID 3236031
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058913
N-(5-methyl-2-pyridinyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39058986

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39058739) is N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is O=C(CN1CC(=O)Oc2ccccc21)Nc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is LSDYTACCNDXTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O3/c17-11-4-3-5-12(8-11)18-15(20)9-19-10-16(21)22-14-7-2-1-6-13(14)19/h1-8H,9-10H2,(H,18,20).
What are the key properties of N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 361.20 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39058739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).