4H-1,2-benzoxazin-3-one

C24H21N3O6 — CID 158155909

IUPAC4H-1,2-benzoxazin-3-one
SMILESO=C1Cc2ccccc2ON1.O=C1Cc2ccccc2ON1.O=C1Cc2ccccc2ON1
InChIInChI=1S/3C8H7NO2/c3*10-8-5-6-3-1-2-4-7(6)11-9-8/h3*1-4H,5H2,(H,9,10)
InChIKeyFVRKLGIDNGIAGY-UHFFFAOYSA-N
MW447.45 g/mol
LogP1.96
Rot. Bonds

About 4H-1,2-benzoxazin-3-one

4H-1,2-benzoxazin-3-one (PubChem CID 158155909) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 4H-1,2-benzoxazin-3-one.

Molecular Properties

Compound Name4H-1,2-benzoxazin-3-one
PubChem CID158155909
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name4H-1,2-benzoxazin-3-one
SMILESO=C1Cc2ccccc2ON1.O=C1Cc2ccccc2ON1.O=C1Cc2ccccc2ON1
InChIInChI=1S/3C8H7NO2/c3*10-8-5-6-3-1-2-4-7(6)11-9-8/h3*1-4H,5H2,(H,9,10)
InChIKeyFVRKLGIDNGIAGY-UHFFFAOYSA-N
XLogP1.96
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2H-1,2-Benzoxazin-3(4H)-one
CID 19937448
Phenylbenzoxazinone
CID 67934215
Benzylbenzoxazinone
CID 129712616
Benzylidene benzoxazinone
CID 129712659
Vinyl benzoxazinone
CID 135398164
4-fluoro-4H-1,2-benzoxazin-3-one
CID 177720358
Styrylbenzoxazinone
CID 129689415
Phenacylidenebenzoxazinone
CID 129788762
4H-1,2-benzoxazin-3-one;hydrochloride
CID 21507500
2-oxido-4H-1,2-benzoxazin-2-ium-3-one
CID 22992172
4-[2-(3-oxo-4H-1,2-benzoxazin-4-yl)phenyl]-4H-1,2-benzoxazin-3-one
CID 67395153
4H-1,2-benzoxazin-3-one;cyclohexane-1,2-dione
CID 67805537

Frequently Asked Questions

What is the IUPAC name of 4H-1,2-benzoxazin-3-one?
The IUPAC name of 4H-1,2-benzoxazin-3-one (CID 158155909) is 4H-1,2-benzoxazin-3-one.
What is the SMILES notation for 4H-1,2-benzoxazin-3-one?
The canonical SMILES for 4H-1,2-benzoxazin-3-one is O=C1Cc2ccccc2ON1.O=C1Cc2ccccc2ON1.O=C1Cc2ccccc2ON1.
What is the InChIKey of 4H-1,2-benzoxazin-3-one?
The InChIKey is FVRKLGIDNGIAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H7NO2/c3*10-8-5-6-3-1-2-4-7(6)11-9-8/h3*1-4H,5H2,(H,9,10).
What are the key properties of 4H-1,2-benzoxazin-3-one?
4H-1,2-benzoxazin-3-one has a molecular weight of 447.45 g/mol, XLogP of 1.96, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,2-benzoxazin-3-one is sourced from PubChem (CID 158155909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).