methyl (Z)-2-methylidene-5-methyliminopent-3-enoate

C8H11NO2 — CID 155472196

IUPACmethyl (Z)-2-methylidene-5-methyliminopent-3-enoate
SMILESC=C(/C=C\C=N\C)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-7(8(10)11-3)5-4-6-9-2/h4-6H,1H2,2-3H3/b5-4-,9-6+
InChIKeyPKKOJXOLYQSQPB-KMOPYBJPSA-N
MW153.18 g/mol
LogP0.97
Rot. Bonds3

About methyl (Z)-2-methylidene-5-methyliminopent-3-enoate

methyl (Z)-2-methylidene-5-methyliminopent-3-enoate (PubChem CID 155472196) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl (Z)-2-methylidene-5-methyliminopent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-methylidene-5-methyliminopent-3-enoate
PubChem CID155472196
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl (Z)-2-methylidene-5-methyliminopent-3-enoate
SMILESC=C(/C=C\C=N\C)C(=O)OC
InChIInChI=1S/C8H11NO2/c1-7(8(10)11-3)5-4-6-9-2/h4-6H,1H2,2-3H3/b5-4-,9-6+
InChIKeyPKKOJXOLYQSQPB-KMOPYBJPSA-N
XLogP0.97
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-methylidene-5-methyliminopent-3-enoate?
The IUPAC name of methyl (Z)-2-methylidene-5-methyliminopent-3-enoate (CID 155472196) is methyl (Z)-2-methylidene-5-methyliminopent-3-enoate.
What is the SMILES notation for methyl (Z)-2-methylidene-5-methyliminopent-3-enoate?
The canonical SMILES for methyl (Z)-2-methylidene-5-methyliminopent-3-enoate is C=C(/C=C\C=N\C)C(=O)OC.
What is the InChIKey of methyl (Z)-2-methylidene-5-methyliminopent-3-enoate?
The InChIKey is PKKOJXOLYQSQPB-KMOPYBJPSA-N. The full InChI is InChI=1S/C8H11NO2/c1-7(8(10)11-3)5-4-6-9-2/h4-6H,1H2,2-3H3/b5-4-,9-6+.
What are the key properties of methyl (Z)-2-methylidene-5-methyliminopent-3-enoate?
methyl (Z)-2-methylidene-5-methyliminopent-3-enoate has a molecular weight of 153.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-methylidene-5-methyliminopent-3-enoate is sourced from PubChem (CID 155472196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).