2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

C15H20N4O4 — CID 87488644

IUPAC2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCCOC=O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C3H7NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;4-1-2-6-3-5/h7H,1-6H2;3H,1-2,4H2
InChIKeyRCPQKJSKOZGSAF-UHFFFAOYSA-N
MW320.35 g/mol
LogP-1.70
Rot. Bonds6

About 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione

2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87488644) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87488644
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCCOC=O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C3H7NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;4-1-2-6-3-5/h7H,1-6H2;3H,1-2,4H2
InChIKeyRCPQKJSKOZGSAF-UHFFFAOYSA-N
XLogP-1.70
TPSA95.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87488644) is 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NCCOC=O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RCPQKJSKOZGSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C3H7NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;4-1-2-6-3-5/h7H,1-6H2;3H,1-2,4H2.
What are the key properties of 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 320.35 g/mol, XLogP of -1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl formate;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87488644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).