1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen

C8H18N2O — CID 144771107

IUPAC1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
SMILESC=CC(=O)N1CC(N)C1.CC.[H][H]
InChIInChI=1S/C6H10N2O.C2H6.H2/c1-2-6(9)8-3-5(7)4-8;1-2;/h2,5H,1,3-4,7H2;1-2H3;1H
InChIKeyZRSJIWQNHDNXOY-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.61
Rot. Bonds1

About 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen

1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen (PubChem CID 144771107) has the molecular formula C8H18N2O and a molecular weight of 158.25 g/mol. Its IUPAC name is 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
PubChem CID144771107
Molecular FormulaC8H18N2O
Molecular Weight158.25 g/mol
Exact Mass158.14
IUPAC Name1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
SMILESC=CC(=O)N1CC(N)C1.CC.[H][H]
InChIInChI=1S/C6H10N2O.C2H6.H2/c1-2-6(9)8-3-5(7)4-8;1-2;/h2,5H,1,3-4,7H2;1-2H3;1H
InChIKeyZRSJIWQNHDNXOY-UHFFFAOYSA-N
XLogP0.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[3-(ethylaminomethyl)azetidin-1-yl]prop-2-en-1-one;molecular hydrogen
CID 178119355
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
1-(3-aminopiperidin-1-yl)prop-2-en-1-one;fluoromethane
CID 172623481
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
1-[3-[(sulfanylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098401
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
1-[3-[(propan-2-ylamino)methyl]azetidin-1-yl]prop-2-en-1-one
CID 167098415
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920
1-[3-(2,2-dimethylpentyl)azetidin-1-yl]prop-2-en-1-one
CID 129178321
1-(3-butylpyrrolidin-1-yl)prop-2-en-1-one
CID 177023076
1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577621
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen?
The IUPAC name of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen (CID 144771107) is 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen.
What is the SMILES notation for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen?
The canonical SMILES for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen is C=CC(=O)N1CC(N)C1.CC.[H][H].
What is the InChIKey of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen?
The InChIKey is ZRSJIWQNHDNXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C2H6.H2/c1-2-6(9)8-3-5(7)4-8;1-2;/h2,5H,1,3-4,7H2;1-2H3;1H.
What are the key properties of 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen?
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen has a molecular weight of 158.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen is sourced from PubChem (CID 144771107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).