3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol

C15H13NO4 — CID 135527005

IUPAC3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol
SMILESCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIInChI=1S/C15H13NO4/c1-8-14(9-2-4-10(17)5-3-9)16-15-12(19)6-11(18)7-13(15)20-8/h2-8,17-19H,1H3
InChIKeyLIEZHLXUCGSNOU-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.71
Rot. Bonds1

About 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol

3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol (PubChem CID 135527005) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol
PubChem CID135527005
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol
SMILESCC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIInChI=1S/C15H13NO4/c1-8-14(9-2-4-10(17)5-3-9)16-15-12(19)6-11(18)7-13(15)20-8/h2-8,17-19H,1H3
InChIKeyLIEZHLXUCGSNOU-UHFFFAOYSA-N
XLogP2.71
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol?
The IUPAC name of 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol (CID 135527005) is 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol is CC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol?
The InChIKey is LIEZHLXUCGSNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-8-14(9-2-4-10(17)5-3-9)16-15-12(19)6-11(18)7-13(15)20-8/h2-8,17-19H,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol?
3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol has a molecular weight of 271.27 g/mol, XLogP of 2.71, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-methyl-2H-1,4-benzoxazine-5,7-diol is sourced from PubChem (CID 135527005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).