2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one

C12H14ClNO3 — CID 118460128

IUPAC2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2c(cc(O)c(O)c2Cl)C1=O
InChIInChI=1S/C12H14ClNO3/c1-12(2,3)14-5-7-6(11(14)17)4-8(15)10(16)9(7)13/h4,15-16H,5H2,1-3H3
InChIKeyPUVULPBYSAVBLL-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.51
Rot. Bonds

About 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one

2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one (PubChem CID 118460128) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one
PubChem CID118460128
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one
SMILESCC(C)(C)N1Cc2c(cc(O)c(O)c2Cl)C1=O
InChIInChI=1S/C12H14ClNO3/c1-12(2,3)14-5-7-6(11(14)17)4-8(15)10(16)9(7)13/h4,15-16H,5H2,1-3H3
InChIKeyPUVULPBYSAVBLL-UHFFFAOYSA-N
XLogP2.51
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one (CID 118460128) is 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one is CC(C)(C)N1Cc2c(cc(O)c(O)c2Cl)C1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one?
The InChIKey is PUVULPBYSAVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-12(2,3)14-5-7-6(11(14)17)4-8(15)10(16)9(7)13/h4,15-16H,5H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one?
2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one has a molecular weight of 255.70 g/mol, XLogP of 2.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5,6-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 118460128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).