5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione

C12H7Cl2N5O2 — CID 62857748

IUPAC5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2C1=O
InChIInChI=1S/C12H7Cl2N5O2/c1-19-8(20)6-3-2-5(4-7(6)9(19)21)15-12-17-10(13)16-11(14)18-12/h2-4H,1H3,(H,15,16,17,18)
InChIKeyXTXHNYHNQNFOMQ-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.15
Rot. Bonds2

About 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione (PubChem CID 62857748) has the molecular formula C12H7Cl2N5O2 and a molecular weight of 324.13 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione
PubChem CID62857748
Molecular FormulaC12H7Cl2N5O2
Molecular Weight324.13 g/mol
Exact Mass323.00
IUPAC Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2C1=O
InChIInChI=1S/C12H7Cl2N5O2/c1-19-8(20)6-3-2-5(4-7(6)9(19)21)15-12-17-10(13)16-11(14)18-12/h2-4H,1H3,(H,15,16,17,18)
InChIKeyXTXHNYHNQNFOMQ-UHFFFAOYSA-N
XLogP2.15
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione (CID 62857748) is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione is CN1C(=O)c2ccc(Nc3nc(Cl)nc(Cl)n3)cc2C1=O.
What is the InChIKey of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione?
The InChIKey is XTXHNYHNQNFOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N5O2/c1-19-8(20)6-3-2-5(4-7(6)9(19)21)15-12-17-10(13)16-11(14)18-12/h2-4H,1H3,(H,15,16,17,18).
What are the key properties of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione?
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione has a molecular weight of 324.13 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 62857748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).