4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid

C15H9N3O2 — CID 1090479

IUPAC4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid
SMILESN#CC(C#N)=Cc1cccn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H9N3O2/c16-9-11(10-17)8-14-2-1-7-18(14)13-5-3-12(4-6-13)15(19)20/h1-8H,(H,19,20)
InChIKeyOMBAOAULKBEWOE-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.61
Rot. Bonds3

About 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid

4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid (PubChem CID 1090479) has the molecular formula C15H9N3O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid
PubChem CID1090479
Molecular FormulaC15H9N3O2
Molecular Weight263.26 g/mol
Exact Mass263.07
IUPAC Name4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid
SMILESN#CC(C#N)=Cc1cccn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H9N3O2/c16-9-11(10-17)8-14-2-1-7-18(14)13-5-3-12(4-6-13)15(19)20/h1-8H,(H,19,20)
InChIKeyOMBAOAULKBEWOE-UHFFFAOYSA-N
XLogP2.61
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid?
The IUPAC name of 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid (CID 1090479) is 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid?
The canonical SMILES for 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid is N#CC(C#N)=Cc1cccn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid?
The InChIKey is OMBAOAULKBEWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2/c16-9-11(10-17)8-14-2-1-7-18(14)13-5-3-12(4-6-13)15(19)20/h1-8H,(H,19,20).
What are the key properties of 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid?
4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid has a molecular weight of 263.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dicyanoethenyl)pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 1090479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).