methanamine;methyl (E)-but-2-enoate

C6H13NO2 — CID 88817043

IUPACmethanamine;methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC.CN
InChIInChI=1S/C5H8O2.CH5N/c1-3-4-5(6)7-2;1-2/h3-4H,1-2H3;2H2,1H3/b4-3+;
InChIKeyQRQVOZKJNQFXBB-BJILWQEISA-N
MW131.17 g/mol
LogP0.31
Rot. Bonds1

About methanamine;methyl (E)-but-2-enoate

methanamine;methyl (E)-but-2-enoate (PubChem CID 88817043) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is methanamine;methyl (E)-but-2-enoate.

Molecular Properties

Compound Namemethanamine;methyl (E)-but-2-enoate
PubChem CID88817043
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Namemethanamine;methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC.CN
InChIInChI=1S/C5H8O2.CH5N/c1-3-4-5(6)7-2;1-2/h3-4H,1-2H3;2H2,1H3/b4-3+;
InChIKeyQRQVOZKJNQFXBB-BJILWQEISA-N
XLogP0.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methanamine;methyl (E)-but-2-enoate?
The IUPAC name of methanamine;methyl (E)-but-2-enoate (CID 88817043) is methanamine;methyl (E)-but-2-enoate.
What is the SMILES notation for methanamine;methyl (E)-but-2-enoate?
The canonical SMILES for methanamine;methyl (E)-but-2-enoate is C/C=C/C(=O)OC.CN.
What is the InChIKey of methanamine;methyl (E)-but-2-enoate?
The InChIKey is QRQVOZKJNQFXBB-BJILWQEISA-N. The full InChI is InChI=1S/C5H8O2.CH5N/c1-3-4-5(6)7-2;1-2/h3-4H,1-2H3;2H2,1H3/b4-3+;.
What are the key properties of methanamine;methyl (E)-but-2-enoate?
methanamine;methyl (E)-but-2-enoate has a molecular weight of 131.17 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methyl (E)-but-2-enoate is sourced from PubChem (CID 88817043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).