methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate

C9H9NO3 — CID 118857938

IUPACmethyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate
SMILESC=C(/C=C/C(=C)C(=O)OC)N=C=O
InChIInChI=1S/C9H9NO3/c1-7(9(12)13-3)4-5-8(2)10-6-11/h4-5H,1-2H2,3H3/b5-4-
InChIKeyUOWGTUJRCBCBJL-PLNGDYQASA-N
MW179.17 g/mol
LogP1.12
Rot. Bonds4

About methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate

methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate (PubChem CID 118857938) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate
PubChem CID118857938
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Namemethyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate
SMILESC=C(/C=C/C(=C)C(=O)OC)N=C=O
InChIInChI=1S/C9H9NO3/c1-7(9(12)13-3)4-5-8(2)10-6-11/h4-5H,1-2H2,3H3/b5-4-
InChIKeyUOWGTUJRCBCBJL-PLNGDYQASA-N
XLogP1.12
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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 (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate?
The IUPAC name of methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate (CID 118857938) is methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate.
What is the SMILES notation for methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate?
The canonical SMILES for methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate is C=C(/C=C/C(=C)C(=O)OC)N=C=O.
What is the InChIKey of methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate?
The InChIKey is UOWGTUJRCBCBJL-PLNGDYQASA-N. The full InChI is InChI=1S/C9H9NO3/c1-7(9(12)13-3)4-5-8(2)10-6-11/h4-5H,1-2H2,3H3/b5-4-.
What are the key properties of methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate?
methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate has a molecular weight of 179.17 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-5-isocyanato-2-methylidenehexa-3,5-dienoate is sourced from PubChem (CID 118857938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).