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

C16H24BN3O6 — CID 87998124

IUPAC2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOCCOB(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11BO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-8-3-4-9-5(6)7/h7H,1-6H2;6-7H,2-4H2,1H3
InChIKeyVSLGUVIYEFSGKR-UHFFFAOYSA-N
MW365.20 g/mol
LogP-1.81
Rot. Bonds8

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

2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 87998124) has the molecular formula C16H24BN3O6 and a molecular weight of 365.20 g/mol. Its IUPAC name is 2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID87998124
Molecular FormulaC16H24BN3O6
Molecular Weight365.20 g/mol
Exact Mass365.18
IUPAC Name2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCOCCOB(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C4H11BO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-8-3-4-9-5(6)7/h7H,1-6H2;6-7H,2-4H2,1H3
InChIKeyVSLGUVIYEFSGKR-UHFFFAOYSA-N
XLogP-1.81
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 87998124) is 2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCOCCOB(O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VSLGUVIYEFSGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C4H11BO4/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-2-8-3-4-9-5(6)7/h7H,1-6H2;6-7H,2-4H2,1H3.
What are the key properties of 2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 365.20 g/mol, XLogP of -1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethoxyboronic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 87998124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).