3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate

C15H11N2O3- — CID 7061762

IUPAC3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate
SMILESO=C([O-])c1cccc2c1C(=O)N(Cc1cccnc1)C2
InChIInChI=1S/C15H12N2O3/c18-14-13-11(4-1-5-12(13)15(19)20)9-17(14)8-10-3-2-6-16-7-10/h1-7H,8-9H2,(H,19,20)/p-1
InChIKeyXZEOKUWTYLNHOT-UHFFFAOYSA-M
MW267.26 g/mol
LogP0.60
Rot. Bonds3

About 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate

3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate (PubChem CID 7061762) has the molecular formula C15H11N2O3- and a molecular weight of 267.26 g/mol. Its IUPAC name is 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate.

Molecular Properties

Compound Name3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate
PubChem CID7061762
Molecular FormulaC15H11N2O3-
Molecular Weight267.26 g/mol
Exact Mass267.08
IUPAC Name3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate
SMILESO=C([O-])c1cccc2c1C(=O)N(Cc1cccnc1)C2
InChIInChI=1S/C15H12N2O3/c18-14-13-11(4-1-5-12(13)15(19)20)9-17(14)8-10-3-2-6-16-7-10/h1-7H,8-9H2,(H,19,20)/p-1
InChIKeyXZEOKUWTYLNHOT-UHFFFAOYSA-M
XLogP0.60
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-2-(pyridin-4-ylmethyl)-1H-isoindole-4-carboxylate
CID 6966410
7-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
CID 5309062
N-(1,3-benzodioxol-5-yl)-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
CID 3239696
7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-ylmethyl)-3H-isoindol-1-one
CID 20855901
ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate
CID 46253855
2-(2-methoxyethyl)-3-oxo-N-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
CID 5308909
7-(4-phenylpiperazine-1-carbonyl)-2-(pyridin-4-ylmethyl)-3H-isoindol-1-one
CID 7709395
2-benzyl-7-[(3S)-3-fluoropyrrolidine-1-carbonyl]-3H-isoindol-1-one
CID 155512771
9-hydroxy-1,8-dioxo-2-(pyridin-3-ylmethyl)-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 134385056
3-oxido-5-(pyridin-3-ylmethyl)-4H-pyrrolo[3,4-c][1,2,5]oxadiazol-3-ium-6-one
CID 18957963
6-chloro-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-5-sulfonamide
CID 13473194
3-oxo-2-propyl-1H-isoindole-4-carboxamide
CID 3238600

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate?
The IUPAC name of 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate (CID 7061762) is 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate.
What is the SMILES notation for 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate?
The canonical SMILES for 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate is O=C([O-])c1cccc2c1C(=O)N(Cc1cccnc1)C2.
What is the InChIKey of 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate?
The InChIKey is XZEOKUWTYLNHOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N2O3/c18-14-13-11(4-1-5-12(13)15(19)20)9-17(14)8-10-3-2-6-16-7-10/h1-7H,8-9H2,(H,19,20)/p-1.
What are the key properties of 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate?
3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate has a molecular weight of 267.26 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxylate is sourced from PubChem (CID 7061762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).