aziridin-1-yl propanoate;carbamic acid;pyridine

C11H17N3O4 — CID 172801378

IUPACaziridin-1-yl propanoate;carbamic acid;pyridine
SMILESCCC(=O)ON1CC1.NC(=O)O.c1ccncc1
InChIInChI=1S/C5H9NO2.C5H5N.CH3NO2/c1-2-5(7)8-6-3-4-6;1-2-4-6-5-3-1;2-1(3)4/h2-4H2,1H3;1-5H;2H2,(H,3,4)
InChIKeyQXJDUVUTQXWROS-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.87
Rot. Bonds2

About aziridin-1-yl propanoate;carbamic acid;pyridine

aziridin-1-yl propanoate;carbamic acid;pyridine (PubChem CID 172801378) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is aziridin-1-yl propanoate;carbamic acid;pyridine.

Molecular Properties

Compound Nameaziridin-1-yl propanoate;carbamic acid;pyridine
PubChem CID172801378
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Nameaziridin-1-yl propanoate;carbamic acid;pyridine
SMILESCCC(=O)ON1CC1.NC(=O)O.c1ccncc1
InChIInChI=1S/C5H9NO2.C5H5N.CH3NO2/c1-2-5(7)8-6-3-4-6;1-2-4-6-5-3-1;2-1(3)4/h2-4H2,1H3;1-5H;2H2,(H,3,4)
InChIKeyQXJDUVUTQXWROS-UHFFFAOYSA-N
XLogP0.87
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyridinium acetate
CID 165292
3-Pyridinecarboxaldehyde, O-ethyloxime, 1-oxide
CID 9588203
3-Pyridin-1-ium-1-ylpropanoic acid
CID 394779
4-Pyridinecarboxaldehyde, O-propyloxime, 1-oxide
CID 9588237
2-Pyridinecarboxaldehyde, O-acetyloxime, (E)-
CID 9555144
Pyridin-1-ium-1-yl acetate
CID 12351002
1-(Acetyloxy)pyridin-1-ium chloride
CID 12691280
Pyridine carbamate
CID 19014921
N-butylpyridinium acetate
CID 19741859
Pyridinium propionate
CID 21902780
1-Methylpyridin-1-ium acetate
CID 23447288
3-(Diacetoxyiodo)pyridine
CID 58308211

Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl propanoate;carbamic acid;pyridine?
The IUPAC name of aziridin-1-yl propanoate;carbamic acid;pyridine (CID 172801378) is aziridin-1-yl propanoate;carbamic acid;pyridine.
What is the SMILES notation for aziridin-1-yl propanoate;carbamic acid;pyridine?
The canonical SMILES for aziridin-1-yl propanoate;carbamic acid;pyridine is CCC(=O)ON1CC1.NC(=O)O.c1ccncc1.
What is the InChIKey of aziridin-1-yl propanoate;carbamic acid;pyridine?
The InChIKey is QXJDUVUTQXWROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C5H5N.CH3NO2/c1-2-5(7)8-6-3-4-6;1-2-4-6-5-3-1;2-1(3)4/h2-4H2,1H3;1-5H;2H2,(H,3,4).
What are the key properties of aziridin-1-yl propanoate;carbamic acid;pyridine?
aziridin-1-yl propanoate;carbamic acid;pyridine has a molecular weight of 255.27 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl propanoate;carbamic acid;pyridine is sourced from PubChem (CID 172801378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).