amino 2-methylidenebut-3-enoate

C5H7NO2 — CID 87182868

IUPACamino 2-methylidenebut-3-enoate
SMILESC=CC(=C)C(=O)ON
InChIInChI=1S/C5H7NO2/c1-3-4(2)5(7)8-6/h3H,1-2,6H2
InChIKeyDVVLYVDIMHWZGY-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.15
Rot. Bonds2

About amino 2-methylidenebut-3-enoate

amino 2-methylidenebut-3-enoate (PubChem CID 87182868) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is amino 2-methylidenebut-3-enoate.

Molecular Properties

Compound Nameamino 2-methylidenebut-3-enoate
PubChem CID87182868
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Nameamino 2-methylidenebut-3-enoate
SMILESC=CC(=C)C(=O)ON
InChIInChI=1S/C5H7NO2/c1-3-4(2)5(7)8-6/h3H,1-2,6H2
InChIKeyDVVLYVDIMHWZGY-UHFFFAOYSA-N
XLogP0.15
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-methylidenebut-3-enoate?
The IUPAC name of amino 2-methylidenebut-3-enoate (CID 87182868) is amino 2-methylidenebut-3-enoate.
What is the SMILES notation for amino 2-methylidenebut-3-enoate?
The canonical SMILES for amino 2-methylidenebut-3-enoate is C=CC(=C)C(=O)ON.
What is the InChIKey of amino 2-methylidenebut-3-enoate?
The InChIKey is DVVLYVDIMHWZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-3-4(2)5(7)8-6/h3H,1-2,6H2.
What are the key properties of amino 2-methylidenebut-3-enoate?
amino 2-methylidenebut-3-enoate has a molecular weight of 113.12 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-methylidenebut-3-enoate is sourced from PubChem (CID 87182868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).