2-(aziridin-1-yl)naphthalene-1,4-dione

C12H9NO2 — CID 4616045

IUPAC2-(aziridin-1-yl)naphthalene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)c2ccccc21
InChIInChI=1S/C12H9NO2/c14-11-7-10(13-5-6-13)12(15)9-4-2-1-3-8(9)11/h1-4,7H,5-6H2
InChIKeyLJQJTPSKVRNQSI-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.27
Rot. Bonds1

About 2-(aziridin-1-yl)naphthalene-1,4-dione

2-(aziridin-1-yl)naphthalene-1,4-dione (PubChem CID 4616045) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-(aziridin-1-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(aziridin-1-yl)naphthalene-1,4-dione
PubChem CID4616045
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Name2-(aziridin-1-yl)naphthalene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)c2ccccc21
InChIInChI=1S/C12H9NO2/c14-11-7-10(13-5-6-13)12(15)9-4-2-1-3-8(9)11/h1-4,7H,5-6H2
InChIKeyLJQJTPSKVRNQSI-UHFFFAOYSA-N
XLogP1.27
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)naphthalene-1,4-dione?
The IUPAC name of 2-(aziridin-1-yl)naphthalene-1,4-dione (CID 4616045) is 2-(aziridin-1-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(aziridin-1-yl)naphthalene-1,4-dione?
The canonical SMILES for 2-(aziridin-1-yl)naphthalene-1,4-dione is O=C1C=C(N2CC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(aziridin-1-yl)naphthalene-1,4-dione?
The InChIKey is LJQJTPSKVRNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c14-11-7-10(13-5-6-13)12(15)9-4-2-1-3-8(9)11/h1-4,7H,5-6H2.
What are the key properties of 2-(aziridin-1-yl)naphthalene-1,4-dione?
2-(aziridin-1-yl)naphthalene-1,4-dione has a molecular weight of 199.21 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-yl)naphthalene-1,4-dione is sourced from PubChem (CID 4616045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).