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

C8H5ClO3 — CID 84769509

IUPAC6-chloro-4H-1,3-benzodioxin-2-one
SMILESO=C1OCc2cc(Cl)ccc2O1
InChIInChI=1S/C8H5ClO3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2
InChIKeyPEGHRHKSACAPFA-UHFFFAOYSA-N
MW184.58 g/mol
LogP2.37
Rot. Bonds

About 6-chloro-4H-1,3-benzodioxin-2-one

6-chloro-4H-1,3-benzodioxin-2-one (PubChem CID 84769509) has the molecular formula C8H5ClO3 and a molecular weight of 184.58 g/mol. Its IUPAC name is 6-chloro-4H-1,3-benzodioxin-2-one.

Molecular Properties

Compound Name6-chloro-4H-1,3-benzodioxin-2-one
PubChem CID84769509
Molecular FormulaC8H5ClO3
Molecular Weight184.58 g/mol
Exact Mass183.99
IUPAC Name6-chloro-4H-1,3-benzodioxin-2-one
SMILESO=C1OCc2cc(Cl)ccc2O1
InChIInChI=1S/C8H5ClO3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2
InChIKeyPEGHRHKSACAPFA-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

7-chloro-4H-1,3-benzodioxin-2-one
CID 84769510
6-chloro-3-propan-2-yl-3,4-dihydrochromen-2-one
CID 132551426
6-chloro-2-oxo-3,4-dihydrochromene-3-carboxylic acid
CID 175653078
(6-chloro-4H-1,3-benzodioxin-2-yl)methanol
CID 115062747
(6-chloro-4H-1,3-benzodioxin-2-yl)methanamine
CID 115062690
7-chloro-1,4-dihydro-3,1-benzoxazin-2-one
CID 84769220
2,8-dichloro-N-methyl-11,12-dihydro-10H-benzo[b][1]benzoxocin-11-amine;hydrochloride
CID 19864656
3-chloro-5,6-dihydrobenzo[b][1]benzoxepin-6-ol
CID 78358085
6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one
CID 71216831
8-chloro-3,4-dihydro-1H-cyclopenta[c]chromen-2-one
CID 10846599
4-(8-chloro-11-oxo-6H-benzo[c][1]benzoxepin-2-yl)butanoic acid
CID 159940901
8-chloro-11-methylidene-6H-benzo[c][1]benzoxepine
CID 142258026

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4H-1,3-benzodioxin-2-one?
The IUPAC name of 6-chloro-4H-1,3-benzodioxin-2-one (CID 84769509) is 6-chloro-4H-1,3-benzodioxin-2-one.
What is the SMILES notation for 6-chloro-4H-1,3-benzodioxin-2-one?
The canonical SMILES for 6-chloro-4H-1,3-benzodioxin-2-one is O=C1OCc2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-4H-1,3-benzodioxin-2-one?
The InChIKey is PEGHRHKSACAPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-3H,4H2.
What are the key properties of 6-chloro-4H-1,3-benzodioxin-2-one?
6-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 6-chloro-4H-1,3-benzodioxin-2-one is sourced from PubChem (CID 84769509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).