acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate

C8H11NO3 — CID 142544310

IUPACacetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate
SMILESC#C.C=NO/C(=C\C)C(=O)OC
InChIInChI=1S/C6H9NO3.C2H2/c1-4-5(10-7-2)6(8)9-3;1-2/h4H,2H2,1,3H3;1-2H/b5-4-;
InChIKeyJSPORVJSZXTNAZ-MKWAYWHRSA-N
MW169.18 g/mol
LogP0.94
Rot. Bonds3

About acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate

acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate (PubChem CID 142544310) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate.

Molecular Properties

Compound Nameacetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate
PubChem CID142544310
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameacetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate
SMILESC#C.C=NO/C(=C\C)C(=O)OC
InChIInChI=1S/C6H9NO3.C2H2/c1-4-5(10-7-2)6(8)9-3;1-2/h4H,2H2,1,3H3;1-2H/b5-4-;
InChIKeyJSPORVJSZXTNAZ-MKWAYWHRSA-N
XLogP0.94
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(methylideneamino)oxybut-2-enoate
CID 142544311
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
methyl 2-carbamoyloxybut-2-enoate
CID 173435391
methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate
CID 129384587
methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate
CID 177367511
methyl (E)-2-aminobut-2-enoate
CID 19894054
methyl (Z,2E)-2-[(methylideneamino)methylidene]pent-3-enoate
CID 175637730
dimethyl oxalate
CID 11120
methyl (Z)-2-(3-methylbut-2-enoxy)but-2-enoate
CID 102021697
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199
acetamide;2-methoxyprop-1-ene;2-methylprop-1-ene
CID 165093716
dimethyl oxalate;hydrochloride
CID 172754902

Frequently Asked Questions

What is the IUPAC name of acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate?
The IUPAC name of acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate (CID 142544310) is acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate.
What is the SMILES notation for acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate?
The canonical SMILES for acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate is C#C.C=NO/C(=C\C)C(=O)OC.
What is the InChIKey of acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate?
The InChIKey is JSPORVJSZXTNAZ-MKWAYWHRSA-N. The full InChI is InChI=1S/C6H9NO3.C2H2/c1-4-5(10-7-2)6(8)9-3;1-2/h4H,2H2,1,3H3;1-2H/b5-4-;.
What are the key properties of acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate?
acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate has a molecular weight of 169.18 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate is sourced from PubChem (CID 142544310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).