methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate

C8H9NO3 — CID 10192594

IUPACmethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate
SMILESC#CCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C8H9NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h1,4-5H,6H2,2H3,(H,9,10)/b5-4+
InChIKeyVOHPJIUQJQEQEK-SNAWJCMRSA-N
MW167.16 g/mol
LogP-0.54
Rot. Bonds3

About methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate

methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate (PubChem CID 10192594) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate
PubChem CID10192594
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Namemethyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate
SMILESC#CCNC(=O)/C=C/C(=O)OC
InChIInChI=1S/C8H9NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h1,4-5H,6H2,2H3,(H,9,10)/b5-4+
InChIKeyVOHPJIUQJQEQEK-SNAWJCMRSA-N
XLogP-0.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate (CID 10192594) is methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate is C#CCNC(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate?
The InChIKey is VOHPJIUQJQEQEK-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H9NO3/c1-3-6-9-7(10)4-5-8(11)12-2/h1,4-5H,6H2,2H3,(H,9,10)/b5-4+.
What are the key properties of methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate?
methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate has a molecular weight of 167.16 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-(prop-2-ynylamino)but-2-enoate is sourced from PubChem (CID 10192594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).