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

C17H23N3O5 — CID 88624974

IUPAC2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(OC)C(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H10O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-4(8-2)5(6)7/h7H,1-6H2;4H,3H2,1-2H3,(H,6,7)
InChIKeyWBHZBNIWFSCBSK-UHFFFAOYSA-N
MW349.39 g/mol
LogP-0.32
Rot. Bonds6

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

2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 88624974) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID88624974
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCC(OC)C(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1
InChIInChI=1S/C12H13N3O2.C5H10O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-4(8-2)5(6)7/h7H,1-6H2;4H,3H2,1-2H3,(H,6,7)
InChIKeyWBHZBNIWFSCBSK-UHFFFAOYSA-N
XLogP-0.32
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
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 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 88624974) is 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is CCC(OC)C(=O)O.O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.
What is the InChIKey of 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WBHZBNIWFSCBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C5H10O3/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14;1-3-4(8-2)5(6)7/h7H,1-6H2;4H,3H2,1-2H3,(H,6,7).
What are the key properties of 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione?
2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 349.39 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybutanoic acid;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 88624974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).