5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one

C8H6ClNO3 — CID 137370152

IUPAC5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(O)ccc(Cl)c2N1
InChIInChI=1S/C8H6ClNO3/c9-4-1-2-5(11)8-7(4)10-6(12)3-13-8/h1-2,11H,3H2,(H,10,12)
InChIKeyTVMBBQDHOVCSTK-UHFFFAOYSA-N
MW199.59 g/mol
LogP1.38
Rot. Bonds

About 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one

5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 137370152) has the molecular formula C8H6ClNO3 and a molecular weight of 199.59 g/mol. Its IUPAC name is 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID137370152
Molecular FormulaC8H6ClNO3
Molecular Weight199.59 g/mol
Exact Mass199.00
IUPAC Name5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(O)ccc(Cl)c2N1
InChIInChI=1S/C8H6ClNO3/c9-4-1-2-5(11)8-7(4)10-6(12)3-13-8/h1-2,11H,3H2,(H,10,12)
InChIKeyTVMBBQDHOVCSTK-UHFFFAOYSA-N
XLogP1.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.59
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-tert-butyl-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 58505137
5-chloro-4H-benzo[h][1,4]benzoxazin-3-one
CID 121012100
8-(2-aminoethyl)-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 24958535
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one
CID 82231475
methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate
CID 139653229
4-chloro-7-hydroxy-1H-indole-2,3-dione
CID 118636391
6-amino-5,8-dimethyl-4H-1,4-benzoxazin-3-one
CID 82229995
8-[2-[[1-(4-ethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
CID 45483843
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
9-chloro-2,6-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231186

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one (CID 137370152) is 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one is O=C1COc2c(O)ccc(Cl)c2N1.
What is the InChIKey of 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is TVMBBQDHOVCSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3/c9-4-1-2-5(11)8-7(4)10-6(12)3-13-8/h1-2,11H,3H2,(H,10,12).
What are the key properties of 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one?
5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 199.59 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 137370152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).