phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate

C16H13N3O4 — CID 121022932

IUPACphenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate
SMILESO=C(NCCN1C(=O)c2cccnc2C1=O)Oc1ccccc1
InChIInChI=1S/C16H13N3O4/c20-14-12-7-4-8-17-13(12)15(21)19(14)10-9-18-16(22)23-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,22)
InChIKeyXKEURGVWFPFWDR-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.47
Rot. Bonds4

About phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate

phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate (PubChem CID 121022932) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate.

Molecular Properties

Compound Namephenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate
PubChem CID121022932
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Namephenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate
SMILESO=C(NCCN1C(=O)c2cccnc2C1=O)Oc1ccccc1
InChIInChI=1S/C16H13N3O4/c20-14-12-7-4-8-17-13(12)15(21)19(14)10-9-18-16(22)23-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,22)
InChIKeyXKEURGVWFPFWDR-UHFFFAOYSA-N
XLogP1.47
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.47
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 phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate?
The IUPAC name of phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate (CID 121022932) is phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate.
What is the SMILES notation for phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate?
The canonical SMILES for phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate is O=C(NCCN1C(=O)c2cccnc2C1=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate?
The InChIKey is XKEURGVWFPFWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-14-12-7-4-8-17-13(12)15(21)19(14)10-9-18-16(22)23-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,18,22).
What are the key properties of phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate?
phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate has a molecular weight of 311.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate is sourced from PubChem (CID 121022932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).