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

C14H21N5O2 — CID 87132249

IUPACethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H8N2/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/h7H,1-6H2;1-4H2
InChIKeyNWOJVHLBUFXJBN-UHFFFAOYSA-N
MW291.36 g/mol
LogP-1.92
Rot. Bonds4

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

ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87132249) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87132249
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Nameethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESNCCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C2H8N2/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/h7H,1-6H2;1-4H2
InChIKeyNWOJVHLBUFXJBN-UHFFFAOYSA-N
XLogP-1.92
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 5-1.92
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 ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87132249) is ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is NCCN.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is NWOJVHLBUFXJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C2H8N2/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/h7H,1-6H2;1-4H2.
What are the key properties of ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 291.36 g/mol, XLogP of -1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87132249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).