methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate

C8H14N2O3 — CID 178101964

IUPACmethyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate
SMILESCNCCNC(=O)/C=C\C(=O)OC
InChIInChI=1S/C8H14N2O3/c1-9-5-6-10-7(11)3-4-8(12)13-2/h3-4,9H,5-6H2,1-2H3,(H,10,11)/b4-3-
InChIKeyHLTOGKLKYFSNKQ-ARJAWSKDSA-N
MW186.21 g/mol
LogP-0.95
Rot. Bonds5

About methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate

methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate (PubChem CID 178101964) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate
PubChem CID178101964
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Namemethyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate
SMILESCNCCNC(=O)/C=C\C(=O)OC
InChIInChI=1S/C8H14N2O3/c1-9-5-6-10-7(11)3-4-8(12)13-2/h3-4,9H,5-6H2,1-2H3,(H,10,11)/b4-3-
InChIKeyHLTOGKLKYFSNKQ-ARJAWSKDSA-N
XLogP-0.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate (CID 178101964) is methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate is CNCCNC(=O)/C=C\C(=O)OC.
What is the InChIKey of methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate?
The InChIKey is HLTOGKLKYFSNKQ-ARJAWSKDSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-9-5-6-10-7(11)3-4-8(12)13-2/h3-4,9H,5-6H2,1-2H3,(H,10,11)/b4-3-.
What are the key properties of methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate?
methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate has a molecular weight of 186.21 g/mol, XLogP of -0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[2-(methylamino)ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 178101964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).