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

C16H17N3O6 — CID 87069759

IUPAC(Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)/C=C\C(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H4O4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-3(6)1-2-4(7)8/h7H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVKNPHYVSECZVPX-BTJKTKAUSA-N
MW347.33 g/mol
LogP-1.11
Rot. Bonds5

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

(Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87069759) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87069759
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name(Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C(O)/C=C\C(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H4O4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-3(6)1-2-4(7)8/h7H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVKNPHYVSECZVPX-BTJKTKAUSA-N
XLogP-1.11
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-1.11
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': 'Michael_acceptor_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 (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87069759) is (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C(O)/C=C\C(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VKNPHYVSECZVPX-BTJKTKAUSA-N. The full InChI is InChI=1S/C12H13N3O2.C4H4O4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-3(6)1-2-4(7)8/h7H,1-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
(Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 347.33 g/mol, XLogP of -1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87069759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).