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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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).