2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile

C17H14N4O3 — CID 169329692

IUPAC2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C17H14N4O3/c1-17(2,8-18)9-4-3-5-10(6-9)21-12(22)7-11-13(14(21)19)16(24)20-15(11)23/h3-7H,19H2,1-2H3,(H,20,23,24)
InChIKeyKLAHLXOJESZZOP-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.10
Rot. Bonds2

About 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile

2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile (PubChem CID 169329692) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile
PubChem CID169329692
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1
InChIInChI=1S/C17H14N4O3/c1-17(2,8-18)9-4-3-5-10(6-9)21-12(22)7-11-13(14(21)19)16(24)20-15(11)23/h3-7H,19H2,1-2H3,(H,20,23,24)
InChIKeyKLAHLXOJESZZOP-UHFFFAOYSA-N
XLogP1.10
TPSA117.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile (CID 169329692) is 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1.
What is the InChIKey of 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile?
The InChIKey is KLAHLXOJESZZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-17(2,8-18)9-4-3-5-10(6-9)21-12(22)7-11-13(14(21)19)16(24)20-15(11)23/h3-7H,19H2,1-2H3,(H,20,23,24).
What are the key properties of 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile?
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile has a molecular weight of 322.32 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 169329692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).