3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one

C11H11BrN2O2 — CID 14794620

IUPAC3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one
SMILESCN(C)c1ccc2nc(CBr)c(=O)oc2c1
InChIInChI=1S/C11H11BrN2O2/c1-14(2)7-3-4-8-10(5-7)16-11(15)9(6-12)13-8/h3-5H,6H2,1-2H3
InChIKeyODVQTBWIEZVUBO-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.15
Rot. Bonds2

About 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one

3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one (PubChem CID 14794620) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.13 g/mol. Its IUPAC name is 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one
PubChem CID14794620
Molecular FormulaC11H11BrN2O2
Molecular Weight283.13 g/mol
Exact Mass282.00
IUPAC Name3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one
SMILESCN(C)c1ccc2nc(CBr)c(=O)oc2c1
InChIInChI=1S/C11H11BrN2O2/c1-14(2)7-3-4-8-10(5-7)16-11(15)9(6-12)13-8/h3-5H,6H2,1-2H3
InChIKeyODVQTBWIEZVUBO-UHFFFAOYSA-N
XLogP2.15
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N,N-dimethyl-1,3-benzoxazol-6-amine
CID 83382789
ethane;7-[2-hydroxyethyl(methyl)amino]-3-methyl-1,4-benzoxazin-2-one
CID 143195102
3-[2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-7-(dimethylamino)-1,4-benzoxazin-2-one
CID 167387482
7-(dimethylamino)-2-oxochromene-3-carbonyl fluoride
CID 14729871
3-bromo-7-(dimethylamino)-4-methylchromen-2-one
CID 121011345
7-(dimethylamino)-3-pyrimidin-2-ylchromen-2-one
CID 58667740
chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium
CID 143958527
zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride
CID 56841855
7-(dimethylamino)-3-phenylchromen-2-one
CID 10611726
ethyl 2-[7-(dimethylamino)-2-oxochromen-3-yl]-2-oxoacetate
CID 172715050
3-ethyl-1,4-benzoxazin-2-one
CID 86094198
[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]methanethiol
CID 115227813

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one?
The IUPAC name of 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one (CID 14794620) is 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one?
The canonical SMILES for 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one is CN(C)c1ccc2nc(CBr)c(=O)oc2c1.
What is the InChIKey of 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one?
The InChIKey is ODVQTBWIEZVUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-14(2)7-3-4-8-10(5-7)16-11(15)9(6-12)13-8/h3-5H,6H2,1-2H3.
What are the key properties of 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one?
3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one has a molecular weight of 283.13 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-7-(dimethylamino)-1,4-benzoxazin-2-one is sourced from PubChem (CID 14794620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).