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

C13H15BrN2O3 — CID 115194266

IUPACN-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide
SMILESCC(C)(CNC(=O)Br)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15BrN2O3/c1-13(2,7-15-12(14)18)8-3-4-10-9(5-8)16-11(17)6-19-10/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGMXHBZCEDUWLGR-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.40
Rot. Bonds3

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

N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide (PubChem CID 115194266) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide.

Molecular Properties

Compound NameN-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide
PubChem CID115194266
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC NameN-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide
SMILESCC(C)(CNC(=O)Br)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H15BrN2O3/c1-13(2,7-15-12(14)18)8-3-4-10-9(5-8)16-11(17)6-19-10/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyGMXHBZCEDUWLGR-UHFFFAOYSA-N
XLogP2.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one
CID 116866482
N-[2-methyl-2-(2-oxo-1,3-dihydroindol-5-yl)propyl]carbamoyl bromide
CID 115194235
6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82480797
N-(2-amino-2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119639796
2-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 91351368
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
tert-butyl N-[3-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enyl]carbamate
CID 169468254
N-(4-tert-butylphenyl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 110390284

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide?
The IUPAC name of N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide (CID 115194266) is N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide.
What is the SMILES notation for N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide?
The canonical SMILES for N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide is CC(C)(CNC(=O)Br)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide?
The InChIKey is GMXHBZCEDUWLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-13(2,7-15-12(14)18)8-3-4-10-9(5-8)16-11(17)6-19-10/h3-5H,6-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide?
N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide has a molecular weight of 327.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide is sourced from PubChem (CID 115194266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).