5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol

C14H12ClNO2 — CID 90932595

IUPAC5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccccc1)CC(Cl)C=C2
InChIInChI=1S/C14H12ClNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h1-7,9,17-18H,8H2
InChIKeyCWJGKBKZVQRRLT-UHFFFAOYSA-N
MW261.71 g/mol
LogP3.07
Rot. Bonds1

About 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol

5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol (PubChem CID 90932595) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol
PubChem CID90932595
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1ccccc1)CC(Cl)C=C2
InChIInChI=1S/C14H12ClNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h1-7,9,17-18H,8H2
InChIKeyCWJGKBKZVQRRLT-UHFFFAOYSA-N
XLogP3.07
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-4,5-dihydroisoindole-1,3-diol
CID 54021150
5-methyl-2-phenyl-4,7-dihydroisoindole-1,3-diol
CID 54310297
(4-chlorophenyl)-(1,3-dihydroxy-2-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[3,4-a]pyrrolizin-4-yl)methanone
CID 91896951
1,3-dimethyl-2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-4-ol
CID 23456191
(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90871097
N-(7-methyl-9-phenyl-7,8-dihydrocarbazol-3-yl)-N,9-diphenylcarbazol-3-amine
CID 163884371
(8bR)-4-methyl-7-phenyl-3,3-di(propan-2-yl)-5,8b-dihydro-1H-oxasilolo[4,3-e]isoindole-6,8-diol
CID 91392121
7-bromo-3-methyl-9-phenyl-3,4-dihydrocarbazole
CID 145280447
2-phenyl-5-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)-4,7-dihydroisoindole-1,3-diol
CID 91582389
3-cyclohexylsulfonyl-1-phenylpyrrole-2,5-diol
CID 54325997
2-[(2R)-9-phenyl-1,2-dihydrocarbazol-2-yl]-9-(4-phenylphenyl)carbazole
CID 118189717
4,19-dichloro-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 135130688

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol (CID 90932595) is 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1-c1ccccc1)CC(Cl)C=C2.
What is the InChIKey of 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol?
The InChIKey is CWJGKBKZVQRRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h1-7,9,17-18H,8H2.
What are the key properties of 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol?
5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol has a molecular weight of 261.71 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-phenyl-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 90932595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).