amino 2-ethenylcyclopropane-1-carboxylate

C6H9NO2 — CID 18621557

IUPACamino 2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1CC1C(=O)ON
InChIInChI=1S/C6H9NO2/c1-2-4-3-5(4)6(8)9-7/h2,4-5H,1,3,7H2
InChIKeyBXKBSVQERWVLST-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.23
Rot. Bonds2

About amino 2-ethenylcyclopropane-1-carboxylate

amino 2-ethenylcyclopropane-1-carboxylate (PubChem CID 18621557) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is amino 2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameamino 2-ethenylcyclopropane-1-carboxylate
PubChem CID18621557
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameamino 2-ethenylcyclopropane-1-carboxylate
SMILESC=CC1CC1C(=O)ON
InChIInChI=1S/C6H9NO2/c1-2-4-3-5(4)6(8)9-7/h2,4-5H,1,3,7H2
InChIKeyBXKBSVQERWVLST-UHFFFAOYSA-N
XLogP0.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of amino 2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of amino 2-ethenylcyclopropane-1-carboxylate (CID 18621557) is amino 2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for amino 2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for amino 2-ethenylcyclopropane-1-carboxylate is C=CC1CC1C(=O)ON.
What is the InChIKey of amino 2-ethenylcyclopropane-1-carboxylate?
The InChIKey is BXKBSVQERWVLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-2-4-3-5(4)6(8)9-7/h2,4-5H,1,3,7H2.
What are the key properties of amino 2-ethenylcyclopropane-1-carboxylate?
amino 2-ethenylcyclopropane-1-carboxylate has a molecular weight of 127.14 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 18621557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).