6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione

C9H6BrNO3 — CID 85288562

IUPAC6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione
SMILESCC1=C2C(=O)OC(=O)N=C2C=CC1Br
InChIInChI=1S/C9H6BrNO3/c1-4-5(10)2-3-6-7(4)8(12)14-9(13)11-6/h2-3,5H,1H3
InChIKeyWNMBCYDPRYXJHK-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.75
Rot. Bonds

About 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione

6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione (PubChem CID 85288562) has the molecular formula C9H6BrNO3 and a molecular weight of 256.06 g/mol. Its IUPAC name is 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione
PubChem CID85288562
Molecular FormulaC9H6BrNO3
Molecular Weight256.06 g/mol
Exact Mass254.95
IUPAC Name6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione
SMILESCC1=C2C(=O)OC(=O)N=C2C=CC1Br
InChIInChI=1S/C9H6BrNO3/c1-4-5(10)2-3-6-7(4)8(12)14-9(13)11-6/h2-3,5H,1H3
InChIKeyWNMBCYDPRYXJHK-UHFFFAOYSA-N
XLogP1.75
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-fluoro-6H-3,1-benzoxazine-2,4-dione
CID 71303954
6-bromo-6H-3,1-benzoxazine-2,4-dione
CID 71303704
6-Methylidene-3,1-benzoxazine-2,4-dione
CID 71303786
8-bromo-8H-3,1-benzoxazine-2,4-dione
CID 71304072
6-bromo-1-ethyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 73403256
6-bromo-1-prop-2-enyl-6H-3,1-benzoxazin-1-ium-2,4-dione
CID 75084638
6,8-dibromo-8H-3,1-benzoxazine-2,4-dione
CID 85444618

Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione (CID 85288562) is 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione is CC1=C2C(=O)OC(=O)N=C2C=CC1Br.
What is the InChIKey of 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione?
The InChIKey is WNMBCYDPRYXJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c1-4-5(10)2-3-6-7(4)8(12)14-9(13)11-6/h2-3,5H,1H3.
What are the key properties of 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione?
6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione has a molecular weight of 256.06 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-6H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 85288562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).