2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid

C13H14N2O4 — CID 65222254

IUPAC2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)c2ccncc2C1=O)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-7(2)10(13(18)19)6-15-11(16)8-3-4-14-5-9(8)12(15)17/h3-5,7,10H,6H2,1-2H3,(H,18,19)
InChIKeyAQCMTOKPBQXHJU-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.03
Rot. Bonds4

About 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid

2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid (PubChem CID 65222254) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
PubChem CID65222254
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)c2ccncc2C1=O)C(=O)O
InChIInChI=1S/C13H14N2O4/c1-7(2)10(13(18)19)6-15-11(16)8-3-4-14-5-9(8)12(15)17/h3-5,7,10H,6H2,1-2H3,(H,18,19)
InChIKeyAQCMTOKPBQXHJU-UHFFFAOYSA-N
XLogP1.03
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid (CID 65222254) is 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid is CC(C)C(CN1C(=O)c2ccncc2C1=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid?
The InChIKey is AQCMTOKPBQXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7(2)10(13(18)19)6-15-11(16)8-3-4-14-5-9(8)12(15)17/h3-5,7,10H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid?
2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid has a molecular weight of 262.26 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65222254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).