2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one

C14H11ClN2O — CID 71084137

IUPAC2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one
SMILESCc1ccc2c(c1)CN(c1ccc(Cl)cn1)C2=O
InChIInChI=1S/C14H11ClN2O/c1-9-2-4-12-10(6-9)8-17(14(12)18)13-5-3-11(15)7-16-13/h2-7H,8H2,1H3
InChIKeyCNMHKWZAJOVBAA-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.20
Rot. Bonds1

About 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one

2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one (PubChem CID 71084137) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one
PubChem CID71084137
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one
SMILESCc1ccc2c(c1)CN(c1ccc(Cl)cn1)C2=O
InChIInChI=1S/C14H11ClN2O/c1-9-2-4-12-10(6-9)8-17(14(12)18)13-5-3-11(15)7-16-13/h2-7H,8H2,1H3
InChIKeyCNMHKWZAJOVBAA-UHFFFAOYSA-N
XLogP3.20
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one (CID 71084137) is 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one is Cc1ccc2c(c1)CN(c1ccc(Cl)cn1)C2=O.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one?
The InChIKey is CNMHKWZAJOVBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-9-2-4-12-10(6-9)8-17(14(12)18)13-5-3-11(15)7-16-13/h2-7H,8H2,1H3.
What are the key properties of 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one?
2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one has a molecular weight of 258.71 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-5-methyl-3H-isoindol-1-one is sourced from PubChem (CID 71084137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).