2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid

C15H12N2O5 — CID 23207490

IUPAC2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid
SMILESCOc1ccc(CC(=O)O)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H12N2O5/c1-22-12-7-6-9(8-13(18)19)16(12)17-14(20)10-4-2-3-5-11(10)15(17)21/h2-7H,8H2,1H3,(H,18,19)
InChIKeyJBVLMSUYUVYWEW-UHFFFAOYSA-N
MW300.27 g/mol
LogP1.06
Rot. Bonds4

About 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid

2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid (PubChem CID 23207490) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid
PubChem CID23207490
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid
SMILESCOc1ccc(CC(=O)O)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H12N2O5/c1-22-12-7-6-9(8-13(18)19)16(12)17-14(20)10-4-2-3-5-11(10)15(17)21/h2-7H,8H2,1H3,(H,18,19)
InChIKeyJBVLMSUYUVYWEW-UHFFFAOYSA-N
XLogP1.06
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid (CID 23207490) is 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid is COc1ccc(CC(=O)O)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid?
The InChIKey is JBVLMSUYUVYWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-22-12-7-6-9(8-13(18)19)16(12)17-14(20)10-4-2-3-5-11(10)15(17)21/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid?
2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid has a molecular weight of 300.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dioxoisoindol-2-yl)-5-methoxypyrrol-2-yl]acetic acid is sourced from PubChem (CID 23207490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).