3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile

C15H11ClN2 — CID 130430592

IUPAC3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2CNC3)c(Cl)c1
InChIInChI=1S/C15H11ClN2/c16-15-6-10(7-17)4-5-13(15)12-3-1-2-11-8-18-9-14(11)12/h1-6,18H,8-9H2
InChIKeyOPBJJCSQGHOPPA-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.48
Rot. Bonds1

About 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile

3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile (PubChem CID 130430592) has the molecular formula C15H11ClN2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile
PubChem CID130430592
Molecular FormulaC15H11ClN2
Molecular Weight254.72 g/mol
Exact Mass254.06
IUPAC Name3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2CNC3)c(Cl)c1
InChIInChI=1S/C15H11ClN2/c16-15-6-10(7-17)4-5-13(15)12-3-1-2-11-8-18-9-14(11)12/h1-6,18H,8-9H2
InChIKeyOPBJJCSQGHOPPA-UHFFFAOYSA-N
XLogP3.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile (CID 130430592) is 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile is N#Cc1ccc(-c2cccc3c2CNC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile?
The InChIKey is OPBJJCSQGHOPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2/c16-15-6-10(7-17)4-5-13(15)12-3-1-2-11-8-18-9-14(11)12/h1-6,18H,8-9H2.
What are the key properties of 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile?
3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile has a molecular weight of 254.72 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2,3-dihydro-1H-isoindol-4-yl)benzonitrile is sourced from PubChem (CID 130430592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).