2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid

C14H16N2O3 — CID 103999381

IUPAC2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESC=CCC(N)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H16N2O3/c1-2-3-12(15)13(17)16-7-10-5-4-9(14(18)19)6-11(10)8-16/h2,4-6,12H,1,3,7-8,15H2,(H,18,19)
InChIKeyKLOCVIRCGGHREE-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.13
Rot. Bonds4

About 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid

2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999381) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999381
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid
SMILESC=CCC(N)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H16N2O3/c1-2-3-12(15)13(17)16-7-10-5-4-9(14(18)19)6-11(10)8-16/h2,4-6,12H,1,3,7-8,15H2,(H,18,19)
InChIKeyKLOCVIRCGGHREE-UHFFFAOYSA-N
XLogP1.13
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid (CID 103999381) is 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid is C=CCC(N)C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is KLOCVIRCGGHREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-3-12(15)13(17)16-7-10-5-4-9(14(18)19)6-11(10)8-16/h2,4-6,12H,1,3,7-8,15H2,(H,18,19).
What are the key properties of 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid?
2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopent-4-enoyl)-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).