3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one

C20H16ClN3O — CID 20855066

IUPAC3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESCc1c(Cl)cccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIInChI=1S/C20H16ClN3O/c1-13-17(21)9-4-10-18(13)23-19-15-7-2-3-8-16(15)20(25)24(19)14-6-5-11-22-12-14/h2-12,19,23H,1H3
InChIKeyVOJFLDUUUAWCFQ-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.81
Rot. Bonds3

About 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one

3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 20855066) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
PubChem CID20855066
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one
SMILESCc1c(Cl)cccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIInChI=1S/C20H16ClN3O/c1-13-17(21)9-4-10-18(13)23-19-15-7-2-3-8-16(15)20(25)24(19)14-6-5-11-22-12-14/h2-12,19,23H,1H3
InChIKeyVOJFLDUUUAWCFQ-UHFFFAOYSA-N
XLogP4.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one (CID 20855066) is 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one is Cc1c(Cl)cccc1NC1c2ccccc2C(=O)N1c1cccnc1.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is VOJFLDUUUAWCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c1-13-17(21)9-4-10-18(13)23-19-15-7-2-3-8-16(15)20(25)24(19)14-6-5-11-22-12-14/h2-12,19,23H,1H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one?
3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 349.82 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-2-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 20855066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).