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

C13H15BrN2O3 — CID 115194115

IUPACN-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
SMILESCN(CCc1ccc2c(c1)N(C)C(=O)CO2)C(=O)Br
InChIInChI=1S/C13H15BrN2O3/c1-15(13(14)18)6-5-9-3-4-11-10(7-9)16(2)12(17)8-19-11/h3-4,7H,5-6,8H2,1-2H3
InChIKeyBYIMORFYKKPMAN-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.03
Rot. Bonds3

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

N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide (PubChem CID 115194115) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
PubChem CID115194115
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC NameN-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
SMILESCN(CCc1ccc2c(c1)N(C)C(=O)CO2)C(=O)Br
InChIInChI=1S/C13H15BrN2O3/c1-15(13(14)18)6-5-9-3-4-11-10(7-9)16(2)12(17)8-19-11/h3-4,7H,5-6,8H2,1-2H3
InChIKeyBYIMORFYKKPMAN-UHFFFAOYSA-N
XLogP2.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
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

N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115193948
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789967
N-benzyl-N-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110770404
6-(3-aminobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 82475924
N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]cyclopropanecarboxamide
CID 110789970
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
N-methyl-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770440
4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394
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
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide?
The IUPAC name of N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide (CID 115194115) is N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide.
What is the SMILES notation for N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide?
The canonical SMILES for N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide is CN(CCc1ccc2c(c1)N(C)C(=O)CO2)C(=O)Br.
What is the InChIKey of N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide?
The InChIKey is BYIMORFYKKPMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-15(13(14)18)6-5-9-3-4-11-10(7-9)16(2)12(17)8-19-11/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide?
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide has a molecular weight of 327.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide is sourced from PubChem (CID 115194115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).