methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane

C13H19NO5 — CID 174952767

IUPACmethyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane
SMILESC=C(CCN=C=O)C(=O)OC.C=CCOCC1CO1
InChIInChI=1S/C7H9NO3.C6H10O2/c1-6(7(10)11-2)3-4-8-5-9;1-2-3-7-4-6-5-8-6/h1,3-4H2,2H3;2,6H,1,3-5H2
InChIKeyRVNPORQOTQIHPD-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.03
Rot. Bonds8

About methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane

methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane (PubChem CID 174952767) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane.

Molecular Properties

Compound Namemethyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane
PubChem CID174952767
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane
SMILESC=C(CCN=C=O)C(=O)OC.C=CCOCC1CO1
InChIInChI=1S/C7H9NO3.C6H10O2/c1-6(7(10)11-2)3-4-8-5-9;1-2-3-7-4-6-5-8-6/h1,3-4H2,2H3;2,6H,1,3-5H2
InChIKeyRVNPORQOTQIHPD-UHFFFAOYSA-N
XLogP1.03
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane?
The IUPAC name of methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane (CID 174952767) is methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane.
What is the SMILES notation for methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane?
The canonical SMILES for methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane is C=C(CCN=C=O)C(=O)OC.C=CCOCC1CO1.
What is the InChIKey of methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane?
The InChIKey is RVNPORQOTQIHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C6H10O2/c1-6(7(10)11-2)3-4-8-5-9;1-2-3-7-4-6-5-8-6/h1,3-4H2,2H3;2,6H,1,3-5H2.
What are the key properties of methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane?
methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane has a molecular weight of 269.30 g/mol, XLogP of 1.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-isocyanato-2-methylidenebutanoate;2-(prop-2-enoxymethyl)oxirane is sourced from PubChem (CID 174952767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).