4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one

C8H9NO3 — CID 163929995

IUPAC4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one
SMILESO=C1NC(O)C2=C(C=CCC2)O1
InChIInChI=1S/C8H9NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h2,4,7,10H,1,3H2,(H,9,11)
InChIKeyRHWDJVRLRATVFD-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.65
Rot. Bonds

About 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one

4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one (PubChem CID 163929995) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one
PubChem CID163929995
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one
SMILESO=C1NC(O)C2=C(C=CCC2)O1
InChIInChI=1S/C8H9NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h2,4,7,10H,1,3H2,(H,9,11)
InChIKeyRHWDJVRLRATVFD-UHFFFAOYSA-N
XLogP0.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one?
The IUPAC name of 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one (CID 163929995) is 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one?
The canonical SMILES for 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one is O=C1NC(O)C2=C(C=CCC2)O1.
What is the InChIKey of 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one?
The InChIKey is RHWDJVRLRATVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h2,4,7,10H,1,3H2,(H,9,11).
What are the key properties of 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one?
4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one has a molecular weight of 167.16 g/mol, XLogP of 0.65, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,4,5,6-tetrahydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 163929995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).