tris(2-methylaziridine);propanoic acid

C12H27N3O2 — CID 175600727

IUPACtris(2-methylaziridine);propanoic acid
SMILESCC1CN1.CC1CN1.CC1CN1.CCC(=O)O
InChIInChI=1S/3C3H7N.C3H6O2/c3*1-3-2-4-3;1-2-3(4)5/h3*3-4H,2H2,1H3;2H2,1H3,(H,4,5)
InChIKeyNFUCHYVZTDFBET-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.42
Rot. Bonds1

About tris(2-methylaziridine);propanoic acid

tris(2-methylaziridine);propanoic acid (PubChem CID 175600727) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is tris(2-methylaziridine);propanoic acid.

Molecular Properties

Compound Nametris(2-methylaziridine);propanoic acid
PubChem CID175600727
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Nametris(2-methylaziridine);propanoic acid
SMILESCC1CN1.CC1CN1.CC1CN1.CCC(=O)O
InChIInChI=1S/3C3H7N.C3H6O2/c3*1-3-2-4-3;1-2-3(4)5/h3*3-4H,2H2,1H3;2H2,1H3,(H,4,5)
InChIKeyNFUCHYVZTDFBET-UHFFFAOYSA-N
XLogP0.42
TPSA103.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(2-methylaziridine);propanoic acid?
The IUPAC name of tris(2-methylaziridine);propanoic acid (CID 175600727) is tris(2-methylaziridine);propanoic acid.
What is the SMILES notation for tris(2-methylaziridine);propanoic acid?
The canonical SMILES for tris(2-methylaziridine);propanoic acid is CC1CN1.CC1CN1.CC1CN1.CCC(=O)O.
What is the InChIKey of tris(2-methylaziridine);propanoic acid?
The InChIKey is NFUCHYVZTDFBET-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H7N.C3H6O2/c3*1-3-2-4-3;1-2-3(4)5/h3*3-4H,2H2,1H3;2H2,1H3,(H,4,5).
What are the key properties of tris(2-methylaziridine);propanoic acid?
tris(2-methylaziridine);propanoic acid has a molecular weight of 245.37 g/mol, XLogP of 0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylaziridine);propanoic acid is sourced from PubChem (CID 175600727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).