7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one

C8H6NO4+ — CID 135778851

IUPAC7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one
SMILESCc1ccc2c(c1O)[N+](=O)OC2=O
InChIInChI=1S/C8H5NO4/c1-4-2-3-5-6(7(4)10)9(12)13-8(5)11/h2-3H,1H3/p+1
InChIKeyPFDALNBUWRCLCF-UHFFFAOYSA-O
MW180.14 g/mol
LogP1.20
Rot. Bonds

About 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one

7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one (PubChem CID 135778851) has the molecular formula C8H6NO4+ and a molecular weight of 180.14 g/mol. Its IUPAC name is 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one.

Molecular Properties

Compound Name7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one
PubChem CID135778851
Molecular FormulaC8H6NO4+
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one
SMILESCc1ccc2c(c1O)[N+](=O)OC2=O
InChIInChI=1S/C8H5NO4/c1-4-2-3-5-6(7(4)10)9(12)13-8(5)11/h2-3H,1H3/p+1
InChIKeyPFDALNBUWRCLCF-UHFFFAOYSA-O
XLogP1.20
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one?
The IUPAC name of 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one (CID 135778851) is 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one.
What is the SMILES notation for 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one?
The canonical SMILES for 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one is Cc1ccc2c(c1O)[N+](=O)OC2=O.
What is the InChIKey of 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one?
The InChIKey is PFDALNBUWRCLCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H5NO4/c1-4-2-3-5-6(7(4)10)9(12)13-8(5)11/h2-3H,1H3/p+1.
What are the key properties of 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one?
7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one has a molecular weight of 180.14 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-methyl-1-oxo-2,1-benzoxazol-1-ium-3-one is sourced from PubChem (CID 135778851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).