5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione

C12H12N2O2 — CID 10082024

IUPAC5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione
SMILESCc1cc2c(n1C)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C12H12N2O2/c1-7-5-8-11(13(7)2)10(15)6-9(12(8)16)14-3-4-14/h5-6H,3-4H2,1-2H3
InChIKeyYCMQXAKPZSBCIT-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.91
Rot. Bonds1

About 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione

5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione (PubChem CID 10082024) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione.

Molecular Properties

Compound Name5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione
PubChem CID10082024
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione
SMILESCc1cc2c(n1C)C(=O)C=C(N1CC1)C2=O
InChIInChI=1S/C12H12N2O2/c1-7-5-8-11(13(7)2)10(15)6-9(12(8)16)14-3-4-14/h5-6H,3-4H2,1-2H3
InChIKeyYCMQXAKPZSBCIT-UHFFFAOYSA-N
XLogP0.91
TPSA42.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione?
The IUPAC name of 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione (CID 10082024) is 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione.
What is the SMILES notation for 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione?
The canonical SMILES for 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione is Cc1cc2c(n1C)C(=O)C=C(N1CC1)C2=O.
What is the InChIKey of 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione?
The InChIKey is YCMQXAKPZSBCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-7-5-8-11(13(7)2)10(15)6-9(12(8)16)14-3-4-14/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione?
5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione has a molecular weight of 216.24 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aziridin-1-yl)-1,2-dimethylindole-4,7-dione is sourced from PubChem (CID 10082024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).