2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid

C11H15NO4 — CID 173419486

IUPAC2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid
SMILESC=CC#N.C=CC(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/C5H8O2.C3H3N.C3H4O2/c1-3-4(2)5(6)7;1-2-3-4;1-2-3(4)5/h3H,1-2H3,(H,6,7);2H,1H2;2H,1H2,(H,4,5)
InChIKeyYBQNAGWLTDOIJJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.99
Rot. Bonds2

About 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid

2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid (PubChem CID 173419486) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid
PubChem CID173419486
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid
SMILESC=CC#N.C=CC(=O)O.CC=C(C)C(=O)O
InChIInChI=1S/C5H8O2.C3H3N.C3H4O2/c1-3-4(2)5(6)7;1-2-3-4;1-2-3(4)5/h3H,1-2H3,(H,6,7);2H,1H2;2H,1H2,(H,4,5)
InChIKeyYBQNAGWLTDOIJJ-UHFFFAOYSA-N
XLogP1.99
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 87880533
2-methylidenebut-3-enoic acid;prop-2-enenitrile
CID 141291024
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CID 118194844
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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid?
The IUPAC name of 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid (CID 173419486) is 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid.
What is the SMILES notation for 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid?
The canonical SMILES for 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid is C=CC#N.C=CC(=O)O.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid?
The InChIKey is YBQNAGWLTDOIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H3N.C3H4O2/c1-3-4(2)5(6)7;1-2-3-4;1-2-3(4)5/h3H,1-2H3,(H,6,7);2H,1H2;2H,1H2,(H,4,5).
What are the key properties of 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid?
2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;prop-2-enenitrile;prop-2-enoic acid is sourced from PubChem (CID 173419486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).