5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione

C9H13N5O2 — CID 121204508

IUPAC5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
SMILES[N-]=[N+]=NCCN1CCC2C(=O)NC(=O)C2C1
InChIInChI=1S/C9H13N5O2/c10-13-11-2-4-14-3-1-6-7(5-14)9(16)12-8(6)15/h6-7H,1-5H2,(H,12,15,16)
InChIKeyMCVCKCQMNLFOKR-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.11
Rot. Bonds3

About 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione

5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 121204508) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID121204508
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
SMILES[N-]=[N+]=NCCN1CCC2C(=O)NC(=O)C2C1
InChIInChI=1S/C9H13N5O2/c10-13-11-2-4-14-3-1-6-7(5-14)9(16)12-8(6)15/h6-7H,1-5H2,(H,12,15,16)
InChIKeyMCVCKCQMNLFOKR-UHFFFAOYSA-N
XLogP-0.11
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

octahydro-1H-pyrrolo(3,4-c)pyridine-1,3-dione hydrochloride
CID 71755735
rac-(3aR,7aR)-octahydro-1H-pyrrolo(3,4-c)pyridine-1,3-dione hydrochloride
CID 137838143
octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
CID 50990315
2,3a-dimethyl-5,6,7,7a-tetrahydro-4H-pyrrolo[3,4-c]pyridine-1,3-dione
CID 18685046
2-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
CID 22293403
2-Methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione;hydrochloride
CID 139845969
rac-(3aR,7aR)-octahydro-1H-pyrrolo[3,4-c]pyridine-1,3-dione
CID 52421350
N-(2-aminoethyl)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 63252844
6-oxo-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 84074097
2-ethylhexahydro-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione
CID 84658547
2-isobutylhexahydro-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dione
CID 84677870
(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,3-dione
CID 93500516

Frequently Asked Questions

What is the IUPAC name of 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione (CID 121204508) is 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione is [N-]=[N+]=NCCN1CCC2C(=O)NC(=O)C2C1.
What is the InChIKey of 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is MCVCKCQMNLFOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c10-13-11-2-4-14-3-1-6-7(5-14)9(16)12-8(6)15/h6-7H,1-5H2,(H,12,15,16).
What are the key properties of 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 223.24 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 121204508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).