N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide

C11H11BrN2O3 — CID 115193812

IUPACN-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
SMILESCN(Cc1ccc2oc(=O)n(C)c2c1)C(=O)Br
InChIInChI=1S/C11H11BrN2O3/c1-13(10(12)15)6-7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,6H2,1-2H3
InChIKeyKWPCBZBQZCAWOL-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.08
Rot. Bonds2

About N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide

N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide (PubChem CID 115193812) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide.

Molecular Properties

Compound NameN-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
PubChem CID115193812
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC NameN-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
SMILESCN(Cc1ccc2oc(=O)n(C)c2c1)C(=O)Br
InChIInChI=1S/C11H11BrN2O3/c1-13(10(12)15)6-7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,6H2,1-2H3
InChIKeyKWPCBZBQZCAWOL-UHFFFAOYSA-N
XLogP2.08
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]carbamoyl bromide
CID 115193810
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 115168436
5-[[bromomethyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115262110
3-methyl-5-[[methyl(methylaminomethyl)amino]methyl]-1,3-benzoxazol-2-one
CID 115227065
5-[[3-chloropropyl(methyl)amino]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 115215767
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
3-methyl-5-[[methyl-[3-(methylamino)propyl]amino]methyl]-1,3-benzoxazol-2-one
CID 115197940
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
methyl-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]cyanamide
CID 117043553

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide?
The IUPAC name of N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide (CID 115193812) is N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide.
What is the SMILES notation for N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide?
The canonical SMILES for N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide is CN(Cc1ccc2oc(=O)n(C)c2c1)C(=O)Br.
What is the InChIKey of N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide?
The InChIKey is KWPCBZBQZCAWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-13(10(12)15)6-7-3-4-9-8(5-7)14(2)11(16)17-9/h3-5H,6H2,1-2H3.
What are the key properties of N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide?
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide has a molecular weight of 299.12 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide is sourced from PubChem (CID 115193812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).