4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

C13H15NO5 — CID 121482236

IUPAC4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C=CC#N)C(=O)O
InChIInChI=1S/C7H10O3.C6H5NO2/c1-5(2)7(8)10-4-6-3-9-6;1-5(6(8)9)3-2-4-7/h6H,1,3-4H2,2H3;2-3H,1H2,(H,8,9)
InChIKeyFNYKPYRDICEUEL-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.21
Rot. Bonds5

About 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate

4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 121482236) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID121482236
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C=CC#N)C(=O)O
InChIInChI=1S/C7H10O3.C6H5NO2/c1-5(2)7(8)10-4-6-3-9-6;1-5(6(8)9)3-2-4-7/h6H,1,3-4H2,2H3;2-3H,1H2,(H,8,9)
InChIKeyFNYKPYRDICEUEL-UHFFFAOYSA-N
XLogP1.21
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyanoethenyl)hept-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 122592676
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 159846349
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 5-cyano-2-methylidenepent-4-enoate
CID 173357952
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 175243569
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 175778855

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 121482236) is 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=C(C=CC#N)C(=O)O.
What is the InChIKey of 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is FNYKPYRDICEUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C6H5NO2/c1-5(2)7(8)10-4-6-3-9-6;1-5(6(8)9)3-2-4-7/h6H,1,3-4H2,2H3;2-3H,1H2,(H,8,9).
What are the key properties of 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate?
4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 265.26 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-methylidenebut-3-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 121482236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).