7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione

C9H6ClNO4 — CID 118461176

IUPAC7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2c(Cl)cc(O)c(O)c2C1=O
InChIInChI=1S/C9H6ClNO4/c1-11-8(14)5-3(10)2-4(12)7(13)6(5)9(11)15/h2,12-13H,1H3
InChIKeyDQZSHRFFMZPTTR-UHFFFAOYSA-N
MW227.60 g/mol
LogP0.98
Rot. Bonds

About 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione

7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione (PubChem CID 118461176) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione
PubChem CID118461176
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2c(Cl)cc(O)c(O)c2C1=O
InChIInChI=1S/C9H6ClNO4/c1-11-8(14)5-3(10)2-4(12)7(13)6(5)9(11)15/h2,12-13H,1H3
InChIKeyDQZSHRFFMZPTTR-UHFFFAOYSA-N
XLogP0.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-Chloranyl-4-Fluoranyl-Phenyl)methyl]-6,7-Bis(Oxidanyl)isoindol-1-One
CID 24774366
2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
CID 25196811
2-(3-Chloro-2-Fluorobenzyl)-6,7-Dihydroxy-2,3-Dihydro-1h-Isoindol-1-One
CID 44189323
2-(3-Chloro-2-Fluorobenzyl)-4,5-Dihydroxy-1h-Isoindole-1,3(2h)-Dione
CID 45273166
2-[(3-Chlorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 25196816
2-(5-Chloro-2-fluorobenzyl)-4,5-dihydroxyisoindoline-1,3-dione
CID 25196929
2-[(3-Chlorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 44189321
2-(5-Chloro-2,4-difluorobenzyl)-6,7-dihydroxyisoindolin-1-one
CID 44189324
2-(5-Chloro-2,4-difluorobenzyl)-4,5-dihydroxyisoindoline-1,3-dione
CID 45267180
2-(3,4-Dichlorobenzyl)-4,5-dihydroxyisoindoline-1,3-dione
CID 45269752
2-(4-Chloro-3-fluorobenzyl)-4,5-dihydroxyisoindoline-1,3-dione
CID 45270579
2-(2-Chloro-4-fluorobenzyl)-4,5-dihydroxyisoindoline-1,3-dione
CID 25196928

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione?
The IUPAC name of 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione (CID 118461176) is 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione.
What is the SMILES notation for 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione?
The canonical SMILES for 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione is CN1C(=O)c2c(Cl)cc(O)c(O)c2C1=O.
What is the InChIKey of 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione?
The InChIKey is DQZSHRFFMZPTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c1-11-8(14)5-3(10)2-4(12)7(13)6(5)9(11)15/h2,12-13H,1H3.
What are the key properties of 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione?
7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione has a molecular weight of 227.60 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,5-dihydroxy-2-methylisoindole-1,3-dione is sourced from PubChem (CID 118461176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).