2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione

C17H17ClN2O2 — CID 91604512

IUPAC2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione
SMILESCC1=C(CCCN2C(=O)c3ccccc3C2=O)N(Cl)CC=C1
InChIInChI=1S/C17H17ClN2O2/c1-12-6-4-11-20(18)15(12)9-5-10-19-16(21)13-7-2-3-8-14(13)17(19)22/h2-4,6-8H,5,9-11H2,1H3
InChIKeyRWSZCBYNSQQXSD-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.36
Rot. Bonds4

About 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione

2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione (PubChem CID 91604512) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione
PubChem CID91604512
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione
SMILESCC1=C(CCCN2C(=O)c3ccccc3C2=O)N(Cl)CC=C1
InChIInChI=1S/C17H17ClN2O2/c1-12-6-4-11-20(18)15(12)9-5-10-19-16(21)13-7-2-3-8-14(13)17(19)22/h2-4,6-8H,5,9-11H2,1H3
InChIKeyRWSZCBYNSQQXSD-UHFFFAOYSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl-[4-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 10770828
CID 171374663
CID 171374663
CID 57427465
CID 57427465
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
3-(1,3-dioxoisoindol-2-yl)propyl-trimethylazanium
CID 19927294
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]butyl]isoindole-1,3-dione
CID 51531398
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione (CID 91604512) is 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione is CC1=C(CCCN2C(=O)c3ccccc3C2=O)N(Cl)CC=C1.
What is the InChIKey of 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione?
The InChIKey is RWSZCBYNSQQXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c1-12-6-4-11-20(18)15(12)9-5-10-19-16(21)13-7-2-3-8-14(13)17(19)22/h2-4,6-8H,5,9-11H2,1H3.
What are the key properties of 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione?
2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione has a molecular weight of 316.79 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-chloro-5-methyl-2H-pyridin-6-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 91604512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).