4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile

C15H10F2N2O2 — CID 54145789

IUPAC4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-n2c(O)c3c(c2O)CCC=C3)cc1F
InChIInChI=1S/C15H10F2N2O2/c16-11-6-13(12(17)5-8(11)7-18)19-14(20)9-3-1-2-4-10(9)15(19)21/h1,3,5-6,20-21H,2,4H2
InChIKeyOEHAWWDAQQRFMK-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.00
Rot. Bonds1

About 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile

4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile (PubChem CID 54145789) has the molecular formula C15H10F2N2O2 and a molecular weight of 288.25 g/mol. Its IUPAC name is 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile
PubChem CID54145789
Molecular FormulaC15H10F2N2O2
Molecular Weight288.25 g/mol
Exact Mass288.07
IUPAC Name4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(-n2c(O)c3c(c2O)CCC=C3)cc1F
InChIInChI=1S/C15H10F2N2O2/c16-11-6-13(12(17)5-8(11)7-18)19-14(20)9-3-1-2-4-10(9)15(19)21/h1,3,5-6,20-21H,2,4H2
InChIKeyOEHAWWDAQQRFMK-UHFFFAOYSA-N
XLogP3.00
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile?
The IUPAC name of 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile (CID 54145789) is 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile?
The canonical SMILES for 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile is N#Cc1cc(F)c(-n2c(O)c3c(c2O)CCC=C3)cc1F.
What is the InChIKey of 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile?
The InChIKey is OEHAWWDAQQRFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O2/c16-11-6-13(12(17)5-8(11)7-18)19-14(20)9-3-1-2-4-10(9)15(19)21/h1,3,5-6,20-21H,2,4H2.
What are the key properties of 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile?
4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile has a molecular weight of 288.25 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 54145789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).