2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione

C24H16N2O4 — CID 134130567

IUPAC2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
SMILESO=C1C(C2=C(N3CC3)C(=O)c3ccccc3C2=O)=C(N2CC2)C(=O)c2ccccc21
InChIInChI=1S/C24H16N2O4/c27-21-13-5-1-3-7-15(13)23(29)19(25-9-10-25)17(21)18-20(26-11-12-26)24(30)16-8-4-2-6-14(16)22(18)28/h1-8H,9-12H2
InChIKeyYHSUFDXFURGXGK-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.28
Rot. Bonds3

About 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione

2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione (PubChem CID 134130567) has the molecular formula C24H16N2O4 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
PubChem CID134130567
Molecular FormulaC24H16N2O4
Molecular Weight396.40 g/mol
Exact Mass396.11
IUPAC Name2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
SMILESO=C1C(C2=C(N3CC3)C(=O)c3ccccc3C2=O)=C(N2CC2)C(=O)c2ccccc21
InChIInChI=1S/C24H16N2O4/c27-21-13-5-1-3-7-15(13)23(29)19(25-9-10-25)17(21)18-20(26-11-12-26)24(30)16-8-4-2-6-14(16)22(18)28/h1-8H,9-12H2
InChIKeyYHSUFDXFURGXGK-UHFFFAOYSA-N
XLogP2.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione (CID 134130567) is 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione is O=C1C(C2=C(N3CC3)C(=O)c3ccccc3C2=O)=C(N2CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
The InChIKey is YHSUFDXFURGXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O4/c27-21-13-5-1-3-7-15(13)23(29)19(25-9-10-25)17(21)18-20(26-11-12-26)24(30)16-8-4-2-6-14(16)22(18)28/h1-8H,9-12H2.
What are the key properties of 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione?
2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione has a molecular weight of 396.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)-3-[3-(aziridin-1-yl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 134130567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).