11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione

C14H12N2O2 — CID 10354257

IUPAC11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione
SMILESO=C1C(N2CC2)=CC(=O)c2c1cc1n2CC2CC12
InChIInChI=1S/C14H12N2O2/c17-12-5-11(15-1-2-15)14(18)9-4-10-8-3-7(8)6-16(10)13(9)12/h4-5,7-8H,1-3,6H2
InChIKeyRIHSQQOCSAHAFP-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.18
Rot. Bonds1

About 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione

11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione (PubChem CID 10354257) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione.

Molecular Properties

Compound Name11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione
PubChem CID10354257
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione
SMILESO=C1C(N2CC2)=CC(=O)c2c1cc1n2CC2CC12
InChIInChI=1S/C14H12N2O2/c17-12-5-11(15-1-2-15)14(18)9-4-10-8-3-7(8)6-16(10)13(9)12/h4-5,7-8H,1-3,6H2
InChIKeyRIHSQQOCSAHAFP-UHFFFAOYSA-N
XLogP1.18
TPSA42.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.18
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 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione?
The IUPAC name of 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione (CID 10354257) is 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione.
What is the SMILES notation for 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione?
The canonical SMILES for 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione is O=C1C(N2CC2)=CC(=O)c2c1cc1n2CC2CC12.
What is the InChIKey of 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione?
The InChIKey is RIHSQQOCSAHAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c17-12-5-11(15-1-2-15)14(18)9-4-10-8-3-7(8)6-16(10)13(9)12/h4-5,7-8H,1-3,6H2.
What are the key properties of 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione?
11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione has a molecular weight of 240.26 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(aziridin-1-yl)-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-triene-10,13-dione is sourced from PubChem (CID 10354257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).