5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione

C15H12Cl2N2O2 — CID 21332775

IUPAC5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione
SMILESCC(C)Nc1c2c(c3cccc(Cl)c3c1Cl)C(=O)NC2=O
InChIInChI=1S/C15H12Cl2N2O2/c1-6(2)18-13-11-10(14(20)19-15(11)21)7-4-3-5-8(16)9(7)12(13)17/h3-6,18H,1-2H3,(H,19,20,21)
InChIKeyMBXFCOMSJXABGD-UHFFFAOYSA-N
MW323.18 g/mol
LogP3.85
Rot. Bonds2

About 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione

5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione (PubChem CID 21332775) has the molecular formula C15H12Cl2N2O2 and a molecular weight of 323.18 g/mol. Its IUPAC name is 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione
PubChem CID21332775
Molecular FormulaC15H12Cl2N2O2
Molecular Weight323.18 g/mol
Exact Mass322.03
IUPAC Name5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione
SMILESCC(C)Nc1c2c(c3cccc(Cl)c3c1Cl)C(=O)NC2=O
InChIInChI=1S/C15H12Cl2N2O2/c1-6(2)18-13-11-10(14(20)19-15(11)21)7-4-3-5-8(16)9(7)12(13)17/h3-6,18H,1-2H3,(H,19,20,21)
InChIKeyMBXFCOMSJXABGD-UHFFFAOYSA-N
XLogP3.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione (CID 21332775) is 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione is CC(C)Nc1c2c(c3cccc(Cl)c3c1Cl)C(=O)NC2=O.
What is the InChIKey of 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione?
The InChIKey is MBXFCOMSJXABGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2/c1-6(2)18-13-11-10(14(20)19-15(11)21)7-4-3-5-8(16)9(7)12(13)17/h3-6,18H,1-2H3,(H,19,20,21).
What are the key properties of 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione?
5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione has a molecular weight of 323.18 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-4-(propan-2-ylamino)benzo[e]isoindole-1,3-dione is sourced from PubChem (CID 21332775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).