but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid

C18H24Cl2N2O5 — CID 174971458

IUPACbut-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid
SMILESC=C(Cl)Cl.C=CC#N.C=CC(=O)O.C=CCC(=O)O.C=CN1CCCC1=O
InChIInChI=1S/C6H9NO.C4H6O2.C3H3N.C3H4O2.C2H2Cl2/c1-2-7-5-3-4-6(7)8;1-2-3-4(5)6;1-2-3-4;1-2-3(4)5;1-2(3)4/h2H,1,3-5H2;2H,1,3H2,(H,5,6);2H,1H2;2H,1H2,(H,4,5);1H2
InChIKeyGKPFRXDEMOXLFD-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.29
Rot. Bonds4

About but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid

but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid (PubChem CID 174971458) has the molecular formula C18H24Cl2N2O5 and a molecular weight of 419.31 g/mol. Its IUPAC name is but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid.

Molecular Properties

Compound Namebut-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid
PubChem CID174971458
Molecular FormulaC18H24Cl2N2O5
Molecular Weight419.31 g/mol
Exact Mass418.11
IUPAC Namebut-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid
SMILESC=C(Cl)Cl.C=CC#N.C=CC(=O)O.C=CCC(=O)O.C=CN1CCCC1=O
InChIInChI=1S/C6H9NO.C4H6O2.C3H3N.C3H4O2.C2H2Cl2/c1-2-7-5-3-4-6(7)8;1-2-3-4(5)6;1-2-3-4;1-2-3(4)5;1-2(3)4/h2H,1,3-5H2;2H,1,3H2,(H,5,6);2H,1H2;2H,1H2,(H,4,5);1H2
InChIKeyGKPFRXDEMOXLFD-UHFFFAOYSA-N
XLogP4.29
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid?
The IUPAC name of but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid (CID 174971458) is but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid.
What is the SMILES notation for but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid?
The canonical SMILES for but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid is C=C(Cl)Cl.C=CC#N.C=CC(=O)O.C=CCC(=O)O.C=CN1CCCC1=O.
What is the InChIKey of but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid?
The InChIKey is GKPFRXDEMOXLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.C4H6O2.C3H3N.C3H4O2.C2H2Cl2/c1-2-7-5-3-4-6(7)8;1-2-3-4(5)6;1-2-3-4;1-2-3(4)5;1-2(3)4/h2H,1,3-5H2;2H,1,3H2,(H,5,6);2H,1H2;2H,1H2,(H,4,5);1H2.
What are the key properties of but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid?
but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid has a molecular weight of 419.31 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;1,1-dichloroethene;1-ethenylpyrrolidin-2-one;prop-2-enenitrile;prop-2-enoic acid is sourced from PubChem (CID 174971458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).