methyl (Z)-2-(but-3-enylamino)but-2-enoate

C9H15NO2 — CID 18611356

IUPACmethyl (Z)-2-(but-3-enylamino)but-2-enoate
SMILESC=CCCN/C(=C\C)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-4-6-7-10-8(5-2)9(11)12-3/h4-5,10H,1,6-7H2,2-3H3/b8-5-
InChIKeyJAGRIUSXVQJTNZ-YVMONPNESA-N
MW169.22 g/mol
LogP1.23
Rot. Bonds5

About methyl (Z)-2-(but-3-enylamino)but-2-enoate

methyl (Z)-2-(but-3-enylamino)but-2-enoate (PubChem CID 18611356) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (Z)-2-(but-3-enylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(but-3-enylamino)but-2-enoate
PubChem CID18611356
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (Z)-2-(but-3-enylamino)but-2-enoate
SMILESC=CCCN/C(=C\C)C(=O)OC
InChIInChI=1S/C9H15NO2/c1-4-6-7-10-8(5-2)9(11)12-3/h4-5,10H,1,6-7H2,2-3H3/b8-5-
InChIKeyJAGRIUSXVQJTNZ-YVMONPNESA-N
XLogP1.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(but-3-enylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-(but-3-enylamino)but-2-enoate (CID 18611356) is methyl (Z)-2-(but-3-enylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-(but-3-enylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-(but-3-enylamino)but-2-enoate is C=CCCN/C(=C\C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(but-3-enylamino)but-2-enoate?
The InChIKey is JAGRIUSXVQJTNZ-YVMONPNESA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-6-7-10-8(5-2)9(11)12-3/h4-5,10H,1,6-7H2,2-3H3/b8-5-.
What are the key properties of methyl (Z)-2-(but-3-enylamino)but-2-enoate?
methyl (Z)-2-(but-3-enylamino)but-2-enoate has a molecular weight of 169.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(but-3-enylamino)but-2-enoate is sourced from PubChem (CID 18611356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).