2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C14H15N3O2 — CID 170549447

IUPAC2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESN#Cc1ccc(N2CC3CN(C(=O)O)CC3C2)cc1
InChIInChI=1S/C14H15N3O2/c15-5-10-1-3-13(4-2-10)16-6-11-8-17(14(18)19)9-12(11)7-16/h1-4,11-12H,6-9H2,(H,18,19)
InChIKeyIXAPUNDVHAPIAO-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.60
Rot. Bonds1

About 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 170549447) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID170549447
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESN#Cc1ccc(N2CC3CN(C(=O)O)CC3C2)cc1
InChIInChI=1S/C14H15N3O2/c15-5-10-1-3-13(4-2-10)16-6-11-8-17(14(18)19)9-12(11)7-16/h1-4,11-12H,6-9H2,(H,18,19)
InChIKeyIXAPUNDVHAPIAO-UHFFFAOYSA-N
XLogP1.60
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 170549447) is 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is N#Cc1ccc(N2CC3CN(C(=O)O)CC3C2)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is IXAPUNDVHAPIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-5-10-1-3-13(4-2-10)16-6-11-8-17(14(18)19)9-12(11)7-16/h1-4,11-12H,6-9H2,(H,18,19).
What are the key properties of 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 170549447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).