5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H14ClN3O2 — CID 658607

IUPAC5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1CNc1ccccn1
InChIInChI=1S/C14H14ClN3O2/c15-9-4-5-10-11(7-9)14(20)18(13(10)19)8-17-12-3-1-2-6-16-12/h1-4,6,10-11H,5,7-8H2,(H,16,17)
InChIKeyCZFQYUNJSBTFNJ-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.97
Rot. Bonds3

About 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 658607) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID658607
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=C(Cl)CC2C(=O)N1CNc1ccccn1
InChIInChI=1S/C14H14ClN3O2/c15-9-4-5-10-11(7-9)14(20)18(13(10)19)8-17-12-3-1-2-6-16-12/h1-4,6,10-11H,5,7-8H2,(H,16,17)
InChIKeyCZFQYUNJSBTFNJ-UHFFFAOYSA-N
XLogP1.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 658607) is 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=C(Cl)CC2C(=O)N1CNc1ccccn1.
What is the InChIKey of 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CZFQYUNJSBTFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-9-4-5-10-11(7-9)14(20)18(13(10)19)8-17-12-3-1-2-6-16-12/h1-4,6,10-11H,5,7-8H2,(H,16,17).
What are the key properties of 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 291.74 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(pyridin-2-ylamino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 658607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).