6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid

C15H11N2O4+ — CID 178053204

IUPAC6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)[nH+]1
InChIInChI=1S/C15H10N2O4/c18-13-10-5-1-2-6-11(10)14(19)17(13)8-9-4-3-7-12(16-9)15(20)21/h1-7H,8H2,(H,20,21)/p+1
InChIKeyBVQSPZKAMPPAQC-UHFFFAOYSA-O
MW283.26 g/mol
LogP1.00
Rot. Bonds3

About 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid

6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid (PubChem CID 178053204) has the molecular formula C15H11N2O4+ and a molecular weight of 283.26 g/mol. Its IUPAC name is 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid
PubChem CID178053204
Molecular FormulaC15H11N2O4+
Molecular Weight283.26 g/mol
Exact Mass283.07
IUPAC Name6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)[nH+]1
InChIInChI=1S/C15H10N2O4/c18-13-10-5-1-2-6-11(10)14(19)17(13)8-9-4-3-7-12(16-9)15(20)21/h1-7H,8H2,(H,20,21)/p+1
InChIKeyBVQSPZKAMPPAQC-UHFFFAOYSA-O
XLogP1.00
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
CID 11152598
2-[(2-benzoylphenyl)methyl]isoindole-1,3-dione
CID 11336777
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 130715179
3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
CID 18790661
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-(1,3-dioxoisoindol-2-yl)acetic acid;piperazine
CID 21152099
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-phenylacetamide
CID 884073
2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467

Frequently Asked Questions

What is the IUPAC name of 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid?
The IUPAC name of 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid (CID 178053204) is 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid is O=C(O)c1cccc(CN2C(=O)c3ccccc3C2=O)[nH+]1.
What is the InChIKey of 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid?
The InChIKey is BVQSPZKAMPPAQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H10N2O4/c18-13-10-5-1-2-6-11(10)14(19)17(13)8-9-4-3-7-12(16-9)15(20)21/h1-7H,8H2,(H,20,21)/p+1.
What are the key properties of 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid?
6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid has a molecular weight of 283.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3-dioxoisoindol-2-yl)methyl]pyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 178053204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).