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

C6H9NO3 — CID 142544311

IUPACmethyl (Z)-2-(methylideneamino)oxybut-2-enoate
SMILESC=NO/C(=C\C)C(=O)OC
InChIInChI=1S/C6H9NO3/c1-4-5(10-7-2)6(8)9-3/h4H,2H2,1,3H3/b5-4-
InChIKeyNVQIPSSHMXYGDL-PLNGDYQASA-N
MW143.14 g/mol
LogP0.70
Rot. Bonds3

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

methyl (Z)-2-(methylideneamino)oxybut-2-enoate (PubChem CID 142544311) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is methyl (Z)-2-(methylideneamino)oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(methylideneamino)oxybut-2-enoate
PubChem CID142544311
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Namemethyl (Z)-2-(methylideneamino)oxybut-2-enoate
SMILESC=NO/C(=C\C)C(=O)OC
InChIInChI=1S/C6H9NO3/c1-4-5(10-7-2)6(8)9-3/h4H,2H2,1,3H3/b5-4-
InChIKeyNVQIPSSHMXYGDL-PLNGDYQASA-N
XLogP0.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.70
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'}

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Related Compounds

acetylene;methyl (Z)-2-(methylideneamino)oxybut-2-enoate
CID 142544310
methyl (Z)-2-ethenoxybut-2-enoate
CID 143080515
methyl 2-carbamoyloxybut-2-enoate
CID 173435391
methyl (Z)-2-[methyl-(methylideneamino)amino]but-2-enoate
CID 177367511
methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate
CID 129384587
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
acetamide;2-methoxyprop-1-ene;2-methylprop-1-ene
CID 165093716
dimethyl oxalate;hydrochloride
CID 172754902
(E,2E)-3-methoxy-2-[(methylideneamino)methylidene]pent-3-enal
CID 176567543

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(methylideneamino)oxybut-2-enoate?
The IUPAC name of methyl (Z)-2-(methylideneamino)oxybut-2-enoate (CID 142544311) is methyl (Z)-2-(methylideneamino)oxybut-2-enoate.
What is the SMILES notation for methyl (Z)-2-(methylideneamino)oxybut-2-enoate?
The canonical SMILES for methyl (Z)-2-(methylideneamino)oxybut-2-enoate is C=NO/C(=C\C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-(methylideneamino)oxybut-2-enoate?
The InChIKey is NVQIPSSHMXYGDL-PLNGDYQASA-N. The full InChI is InChI=1S/C6H9NO3/c1-4-5(10-7-2)6(8)9-3/h4H,2H2,1,3H3/b5-4-.
What are the key properties of methyl (Z)-2-(methylideneamino)oxybut-2-enoate?
methyl (Z)-2-(methylideneamino)oxybut-2-enoate has a molecular weight of 143.14 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(methylideneamino)oxybut-2-enoate is sourced from PubChem (CID 142544311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).