N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen

C8H18N2O — CID 176703167

IUPACN-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen
SMILESC=CC(=O)NC1CNC1.CC.[H][H]
InChIInChI=1S/C6H10N2O.C2H6.H2/c1-2-6(9)8-5-3-7-4-5;1-2;/h2,5,7H,1,3-4H2,(H,8,9);1-2H3;1H
InChIKeyBONQQQVLYRFPRV-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.53
Rot. Bonds2

About N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen

N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen (PubChem CID 176703167) has the molecular formula C8H18N2O and a molecular weight of 158.25 g/mol. Its IUPAC name is N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen
PubChem CID176703167
Molecular FormulaC8H18N2O
Molecular Weight158.25 g/mol
Exact Mass158.14
IUPAC NameN-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen
SMILESC=CC(=O)NC1CNC1.CC.[H][H]
InChIInChI=1S/C6H10N2O.C2H6.H2/c1-2-6(9)8-5-3-7-4-5;1-2;/h2,5,7H,1,3-4H2,(H,8,9);1-2H3;1H
InChIKeyBONQQQVLYRFPRV-UHFFFAOYSA-N
XLogP0.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen?
The IUPAC name of N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen (CID 176703167) is N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen.
What is the SMILES notation for N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen?
The canonical SMILES for N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen is C=CC(=O)NC1CNC1.CC.[H][H].
What is the InChIKey of N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen?
The InChIKey is BONQQQVLYRFPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C2H6.H2/c1-2-6(9)8-5-3-7-4-5;1-2;/h2,5,7H,1,3-4H2,(H,8,9);1-2H3;1H.
What are the key properties of N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen?
N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen has a molecular weight of 158.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)prop-2-enamide;ethane;molecular hydrogen is sourced from PubChem (CID 176703167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).