2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one

C20H16N2O — CID 167421227

IUPAC2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCc1ccccc1-c1ccnc(N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C20H16N2O/c1-14-6-2-4-8-17(14)15-10-11-21-19(12-15)22-13-16-7-3-5-9-18(16)20(22)23/h2-12H,13H2,1H3
InChIKeyXRNDAPLVFVQXDW-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.22
Rot. Bonds2

About 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one

2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one (PubChem CID 167421227) has the molecular formula C20H16N2O and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one
PubChem CID167421227
Molecular FormulaC20H16N2O
Molecular Weight300.36 g/mol
Exact Mass300.13
IUPAC Name2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one
SMILESCc1ccccc1-c1ccnc(N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C20H16N2O/c1-14-6-2-4-8-17(14)15-10-11-21-19(12-15)22-13-16-7-3-5-9-18(16)20(22)23/h2-12H,13H2,1H3
InChIKeyXRNDAPLVFVQXDW-UHFFFAOYSA-N
XLogP4.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one (CID 167421227) is 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one is Cc1ccccc1-c1ccnc(N2Cc3ccccc3C2=O)c1.
What is the InChIKey of 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one?
The InChIKey is XRNDAPLVFVQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O/c1-14-6-2-4-8-17(14)15-10-11-21-19(12-15)22-13-16-7-3-5-9-18(16)20(22)23/h2-12H,13H2,1H3.
What are the key properties of 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one?
2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one has a molecular weight of 300.36 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylphenyl)-2-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 167421227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).