[(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium

C7H15N2O+ — CID 88658266

IUPAC[(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium
SMILESC[N+](C)(C)C/C=C/C(N)=O
InChIInChI=1S/C7H14N2O/c1-9(2,3)6-4-5-7(8)10/h4-5H,6H2,1-3H3,(H-,8,10)/p+1/b5-4+
InChIKeyFBVOOWCVDRGMJL-SNAWJCMRSA-O
MW143.21 g/mol
LogP-0.27
Rot. Bonds3

About [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium

[(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium (PubChem CID 88658266) has the molecular formula C7H15N2O+ and a molecular weight of 143.21 g/mol. Its IUPAC name is [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium.

Molecular Properties

Compound Name[(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium
PubChem CID88658266
Molecular FormulaC7H15N2O+
Molecular Weight143.21 g/mol
Exact Mass143.12
IUPAC Name[(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium
SMILESC[N+](C)(C)C/C=C/C(N)=O
InChIInChI=1S/C7H14N2O/c1-9(2,3)6-4-5-7(8)10/h4-5H,6H2,1-3H3,(H-,8,10)/p+1/b5-4+
InChIKeyFBVOOWCVDRGMJL-SNAWJCMRSA-O
XLogP-0.27
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium?
The IUPAC name of [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium (CID 88658266) is [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium.
What is the SMILES notation for [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium?
The canonical SMILES for [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium is C[N+](C)(C)C/C=C/C(N)=O.
What is the InChIKey of [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium?
The InChIKey is FBVOOWCVDRGMJL-SNAWJCMRSA-O. The full InChI is InChI=1S/C7H14N2O/c1-9(2,3)6-4-5-7(8)10/h4-5H,6H2,1-3H3,(H-,8,10)/p+1/b5-4+.
What are the key properties of [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium?
[(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium has a molecular weight of 143.21 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-amino-4-oxobut-2-enyl]-trimethylazanium is sourced from PubChem (CID 88658266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).