5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one

C9H8BrNO3 — CID 170334490

IUPAC5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1c(Br)ccc2oc(=O)n(C)c12
InChIInChI=1S/C9H8BrNO3/c1-11-7-6(14-9(11)12)4-3-5(10)8(7)13-2/h3-4H,1-2H3
InChIKeyRDNFCFXMWDPPND-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.90
Rot. Bonds1

About 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one

5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one (PubChem CID 170334490) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one
PubChem CID170334490
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1c(Br)ccc2oc(=O)n(C)c12
InChIInChI=1S/C9H8BrNO3/c1-11-7-6(14-9(11)12)4-3-5(10)8(7)13-2/h3-4H,1-2H3
InChIKeyRDNFCFXMWDPPND-UHFFFAOYSA-N
XLogP1.90
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzoxazol-2-one
CID 134142820
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
1-(5-bromo-4-methoxy-2-methyl-1-benzofuran-3-yl)ethanone
CID 84715219
4-chloro-3-methyl-1,3-benzoxazol-2-one
CID 13075595
3-methyl-5H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
CID 154341534
4-fluoro-3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
CID 155895819
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one
CID 134149491
2-(3-methyl-2-oxo-1,3-benzoxazol-4-yl)acetonitrile
CID 165346385
5-bromo-2-methoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)benzamide
CID 110607972
6-bromo-5-methoxy-4-methyl-1,4-benzoxazin-3-one
CID 170334927
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
5-bromo-4-methoxy-1H-indole-2,3-dione
CID 14595060

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one (CID 170334490) is 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one is COc1c(Br)ccc2oc(=O)n(C)c12.
What is the InChIKey of 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is RDNFCFXMWDPPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-11-7-6(14-9(11)12)4-3-5(10)8(7)13-2/h3-4H,1-2H3.
What are the key properties of 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one?
5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 258.07 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 170334490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).