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

C12H13BrN2O3 — CID 115193782

IUPACN-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
SMILESCC1Oc2ccc(CN(C)C(=O)Br)cc2NC1=O
InChIInChI=1S/C12H13BrN2O3/c1-7-11(16)14-9-5-8(3-4-10(9)18-7)6-15(2)12(13)17/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyYHJSJRVGCDVQEM-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.35
Rot. Bonds2

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

N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide (PubChem CID 115193782) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
PubChem CID115193782
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC NameN-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
SMILESCC1Oc2ccc(CN(C)C(=O)Br)cc2NC1=O
InChIInChI=1S/C12H13BrN2O3/c1-7-11(16)14-9-5-8(3-4-10(9)18-7)6-15(2)12(13)17/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKeyYHJSJRVGCDVQEM-UHFFFAOYSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.35
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'}

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Related Compounds

methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115263215
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716755
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
N-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 66716761
N-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770562
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
CID 115170299

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide?
The IUPAC name of N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide (CID 115193782) is N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide.
What is the SMILES notation for N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide?
The canonical SMILES for N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide is CC1Oc2ccc(CN(C)C(=O)Br)cc2NC1=O.
What is the InChIKey of N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide?
The InChIKey is YHJSJRVGCDVQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-7-11(16)14-9-5-8(3-4-10(9)18-7)6-15(2)12(13)17/h3-5,7H,6H2,1-2H3,(H,14,16).
What are the key properties of N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide?
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide has a molecular weight of 313.15 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide is sourced from PubChem (CID 115193782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).