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

C15H18N4O4 — CID 87305472

IUPAC2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=C=NCCO
InChIInChI=1S/C12H13N3O2.C3H5NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-2-1-4-3-6/h7H,1-6H2;5H,1-2H2
InChIKeyOCBVTRDMDORGPD-UHFFFAOYSA-N
MW318.33 g/mol
LogP-1.50
Rot. Bonds5

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

2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87305472) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87305472
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=C=NCCO
InChIInChI=1S/C12H13N3O2.C3H5NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-2-1-4-3-6/h7H,1-6H2;5H,1-2H2
InChIKeyOCBVTRDMDORGPD-UHFFFAOYSA-N
XLogP-1.50
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87305472) is 2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.O=C=NCCO.
What is the InChIKey of 2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OCBVTRDMDORGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C3H5NO2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;5-2-1-4-3-6/h7H,1-6H2;5H,1-2H2.
What are the key properties of 2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 318.33 g/mol, XLogP of -1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatoethanol;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87305472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).