(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile

C11H10N4O2 — CID 164763675

IUPAC(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(O)/C(C#N)=C(\O)N1CCCC1
InChIInChI=1S/C11H10N4O2/c12-5-8(6-13)10(16)9(7-14)11(17)15-3-1-2-4-15/h16-17H,1-4H2/b11-9-
InChIKeyJSNXLDLSVKSXIR-LUAWRHEFSA-N
MW230.23 g/mol
LogP1.23
Rot. Bonds2

About (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile

(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile (PubChem CID 164763675) has the molecular formula C11H10N4O2 and a molecular weight of 230.23 g/mol. Its IUPAC name is (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
PubChem CID164763675
Molecular FormulaC11H10N4O2
Molecular Weight230.23 g/mol
Exact Mass230.08
IUPAC Name(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(O)/C(C#N)=C(\O)N1CCCC1
InChIInChI=1S/C11H10N4O2/c12-5-8(6-13)10(16)9(7-14)11(17)15-3-1-2-4-15/h16-17H,1-4H2/b11-9-
InChIKeyJSNXLDLSVKSXIR-LUAWRHEFSA-N
XLogP1.23
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-pyrrolidin-1-ylprop-2-enenitrile
CID 14592812
1,2-di(piperidin-1-yl)ethene-1,2-diol
CID 15970102
(Z,4Z)-2-bromo-3-methyl-4-(1-pyrrolidin-1-ylethylidene)pent-2-enedinitrile
CID 154691814
(Z)-2-[(Z)-1-bromo-1-chloroprop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763621
N-methylpyrrolidine-1-carboximidoyl cyanide
CID 123728316
(Z)-2-[1,1-bis(pentafluoro-λ6-sulfanyl)prop-1-en-2-yl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763656
2-[amino(piperidin-1-yl)methylidene]propanedinitrile;2-[methylamino(piperidin-1-yl)methylidene]propanedinitrile
CID 88780962
(Z)-2-[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]-3-pyrrolidin-1-ylbut-2-enenitrile
CID 164763630
3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylic acid
CID 87886377
(E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide
CID 3005136
methyl (Z)-3-anilino-2-cyano-3-piperidin-1-ylprop-2-enoate
CID 3005089
(E)-2-dipyrrolidin-1-ylphosphanyl-3-pyrrolidin-1-ylbut-2-enenitrile
CID 102054217

Frequently Asked Questions

What is the IUPAC name of (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The IUPAC name of (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile (CID 164763675) is (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The canonical SMILES for (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile is N#CC(C#N)=C(O)/C(C#N)=C(\O)N1CCCC1.
What is the InChIKey of (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
The InChIKey is JSNXLDLSVKSXIR-LUAWRHEFSA-N. The full InChI is InChI=1S/C11H10N4O2/c12-5-8(6-13)10(16)9(7-14)11(17)15-3-1-2-4-15/h16-17H,1-4H2/b11-9-.
What are the key properties of (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile?
(3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile has a molecular weight of 230.23 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2,4-dihydroxy-4-pyrrolidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 164763675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).