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

C14H20N4O6 — CID 87507292

IUPAC(hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCNC(O)(O)O
InChIInChI=1S/C12H13N3O2.C2H7NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;4-1-3-2(5,6)7/h7H,1-6H2;3-7H,1H2
InChIKeyVCPNWCOSGJWWCF-UHFFFAOYSA-N
MW340.34 g/mol
LogP-3.71
Rot. Bonds5

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

(hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87507292) has the molecular formula C14H20N4O6 and a molecular weight of 340.34 g/mol. Its IUPAC name is (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name(hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87507292
Molecular FormulaC14H20N4O6
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Name(hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCNC(O)(O)O
InChIInChI=1S/C12H13N3O2.C2H7NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;4-1-3-2(5,6)7/h7H,1-6H2;3-7H,1H2
InChIKeyVCPNWCOSGJWWCF-UHFFFAOYSA-N
XLogP-3.71
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-3.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87507292) is (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.OCNC(O)(O)O.
What is the InChIKey of (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VCPNWCOSGJWWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C2H7NO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;4-1-3-2(5,6)7/h7H,1-6H2;3-7H,1H2.
What are the key properties of (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
(hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 340.34 g/mol, XLogP of -3.71, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (hydroxymethylamino)methanetriol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87507292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).