6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one

C11H13BrN2O2 — CID 82233827

IUPAC6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2c(Br)cc(N)cc2NC1=O
InChIInChI=1S/C11H13BrN2O2/c1-5(2)9-11(15)14-8-4-6(13)3-7(12)10(8)16-9/h3-5,9H,13H2,1-2H3,(H,14,15)
InChIKeyLUBFSXHKVFMSGE-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.39
Rot. Bonds1

About 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one

6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82233827) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID82233827
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2c(Br)cc(N)cc2NC1=O
InChIInChI=1S/C11H13BrN2O2/c1-5(2)9-11(15)14-8-4-6(13)3-7(12)10(8)16-9/h3-5,9H,13H2,1-2H3,(H,14,15)
InChIKeyLUBFSXHKVFMSGE-UHFFFAOYSA-N
XLogP2.39
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6483753
1-(2-bromophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)piperidine-4-carboxamide
CID 11633359
1-(3-bromophenyl)-N-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)piperidine-4-carboxamide
CID 11704662
6-Bromo-2H-1,4-benzoxazin-3(4H)-one
CID 16218142
6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 2763681
8-Bromo-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
CID 21873511
8-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 21873533
6-bromo-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 22622903
7-bromo-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 22623129
6-Bromo-2,2-dimethyl-2H-benzo[B][1,4]oxazin-3(4H)-one
CID 57829225
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
2-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 42889663

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one (CID 82233827) is 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one is CC(C)C1Oc2c(Br)cc(N)cc2NC1=O.
What is the InChIKey of 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is LUBFSXHKVFMSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-5(2)9-11(15)14-8-4-6(13)3-7(12)10(8)16-9/h3-5,9H,13H2,1-2H3,(H,14,15).
What are the key properties of 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 285.14 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-bromo-2-propan-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82233827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).