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

C14H18N4O4 — CID 87491311

IUPAC2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H5NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-1-2(4)5/h7H,1-6H2;1,3H2,(H,4,5)
InChIKeyLSLKZYVGRSQURD-UHFFFAOYSA-N
MW306.32 g/mol
LogP-1.79
Rot. Bonds4

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

2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87491311) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87491311
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H5NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-1-2(4)5/h7H,1-6H2;1,3H2,(H,4,5)
InChIKeyLSLKZYVGRSQURD-UHFFFAOYSA-N
XLogP-1.79
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87491311) is 2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NCC(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LSLKZYVGRSQURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C2H5NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;3-1-2(4)5/h7H,1-6H2;1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 306.32 g/mol, XLogP of -1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87491311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).