7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione

C17H12N2O2 — CID 24853870

IUPAC7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione
SMILESO=C1C=C(N2CC2)C(=O)c2nc(-c3ccccc3)ccc21
InChIInChI=1S/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyVDYWTWQAJRAUGO-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.33
Rot. Bonds2

About 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione

7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione (PubChem CID 24853870) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione.

Molecular Properties

Compound Name7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione
PubChem CID24853870
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione
SMILESO=C1C=C(N2CC2)C(=O)c2nc(-c3ccccc3)ccc21
InChIInChI=1S/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2
InChIKeyVDYWTWQAJRAUGO-UHFFFAOYSA-N
XLogP2.33
TPSA50.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.33
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 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione?
The IUPAC name of 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione (CID 24853870) is 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione.
What is the SMILES notation for 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione?
The canonical SMILES for 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione is O=C1C=C(N2CC2)C(=O)c2nc(-c3ccccc3)ccc21.
What is the InChIKey of 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione?
The InChIKey is VDYWTWQAJRAUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c20-15-10-14(19-8-9-19)17(21)16-12(15)6-7-13(18-16)11-4-2-1-3-5-11/h1-7,10H,8-9H2.
What are the key properties of 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione?
7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione has a molecular weight of 276.30 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aziridin-1-yl)-2-phenylquinoline-5,8-dione is sourced from PubChem (CID 24853870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).