7-chloro-4H-1,3-benzodioxin-2-one

C8H5ClO3 — CID 84769510

IUPAC7-chloro-4H-1,3-benzodioxin-2-one
SMILESO=C1OCc2ccc(Cl)cc2O1
InChIInChI=1S/C8H5ClO3/c9-6-2-1-5-4-11-8(10)12-7(5)3-6/h1-3H,4H2
InChIKeyGLTOSMCUPZSMQG-UHFFFAOYSA-N
MW184.58 g/mol
LogP2.37
Rot. Bonds

About 7-chloro-4H-1,3-benzodioxin-2-one

7-chloro-4H-1,3-benzodioxin-2-one (PubChem CID 84769510) has the molecular formula C8H5ClO3 and a molecular weight of 184.58 g/mol. Its IUPAC name is 7-chloro-4H-1,3-benzodioxin-2-one.

Molecular Properties

Compound Name7-chloro-4H-1,3-benzodioxin-2-one
PubChem CID84769510
Molecular FormulaC8H5ClO3
Molecular Weight184.58 g/mol
Exact Mass183.99
IUPAC Name7-chloro-4H-1,3-benzodioxin-2-one
SMILESO=C1OCc2ccc(Cl)cc2O1
InChIInChI=1S/C8H5ClO3/c9-6-2-1-5-4-11-8(10)12-7(5)3-6/h1-3H,4H2
InChIKeyGLTOSMCUPZSMQG-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.58
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4H-1,3-benzodioxin-2-one
CID 84769509
6-chloro-3H-1,2-benzodioxole
CID 87998289
7-chloro-1,4-dihydro-3,1-benzoxazin-2-one
CID 84769220
6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one
CID 71216831
7-chloro-N,N-dimethyl-4H-1,3-benzoxazin-2-amine;hydrobromide
CID 23349429
7-chloro-4H-thieno[3,2-c]chromene
CID 71059319
(3R)-7-chloro-3,4-dihydro-2H-chromen-3-amine
CID 92966039
7-chloro-3,4-dihydro-2H-chromen-3-ol
CID 15110076
6-chloro-2,2-dimethyl-3H-1-benzofuran
CID 13333889
8-chloro-4,5-dihydro-3H-1,5-benzoxazepin-2-one
CID 84667919
7-chloro-2-(4-methylpiperazin-1-yl)-4H-1,3-benzoxazine
CID 70590951
7-chloro-3-isocyanato-3,4-dihydro-2H-chromene
CID 115026637

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4H-1,3-benzodioxin-2-one?
The IUPAC name of 7-chloro-4H-1,3-benzodioxin-2-one (CID 84769510) is 7-chloro-4H-1,3-benzodioxin-2-one.
What is the SMILES notation for 7-chloro-4H-1,3-benzodioxin-2-one?
The canonical SMILES for 7-chloro-4H-1,3-benzodioxin-2-one is O=C1OCc2ccc(Cl)cc2O1.
What is the InChIKey of 7-chloro-4H-1,3-benzodioxin-2-one?
The InChIKey is GLTOSMCUPZSMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO3/c9-6-2-1-5-4-11-8(10)12-7(5)3-6/h1-3H,4H2.
What are the key properties of 7-chloro-4H-1,3-benzodioxin-2-one?
7-chloro-4H-1,3-benzodioxin-2-one has a molecular weight of 184.58 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4H-1,3-benzodioxin-2-one is sourced from PubChem (CID 84769510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).