N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide

C12H13BrN2O3 — CID 115193948

IUPACN-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
SMILESCN1C(=O)COc2ccc(CCNC(=O)Br)cc21
InChIInChI=1S/C12H13BrN2O3/c1-15-9-6-8(4-5-14-12(13)17)2-3-10(9)18-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)
InChIKeyUIWJSXLRCIIAQO-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.69
Rot. Bonds3

About N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide

N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide (PubChem CID 115193948) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
PubChem CID115193948
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC NameN-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
SMILESCN1C(=O)COc2ccc(CCNC(=O)Br)cc21
InChIInChI=1S/C12H13BrN2O3/c1-15-9-6-8(4-5-14-12(13)17)2-3-10(9)18-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17)
InChIKeyUIWJSXLRCIIAQO-UHFFFAOYSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]cyclopropanecarboxamide
CID 110789970
4-chloro-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790000
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 110790010
N-[2-(4-fluorophenyl)ethyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763854
N-[2-(2-fluorophenyl)ethyl]-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770418
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide
CID 115193913
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide?
The IUPAC name of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide (CID 115193948) is N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide.
What is the SMILES notation for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide?
The canonical SMILES for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide is CN1C(=O)COc2ccc(CCNC(=O)Br)cc21.
What is the InChIKey of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide?
The InChIKey is UIWJSXLRCIIAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-15-9-6-8(4-5-14-12(13)17)2-3-10(9)18-7-11(15)16/h2-3,6H,4-5,7H2,1H3,(H,14,17).
What are the key properties of N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide?
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide has a molecular weight of 313.15 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide is sourced from PubChem (CID 115193948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).