(3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

C9H13N5O2 — CID 129498382

IUPAC(3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(CCN=[N+]=[N-])C[C@@H]2C1=O
InChIInChI=1S/C9H13N5O2/c1-13-8(15)6-4-14(3-2-11-12-10)5-7(6)9(13)16/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyPRLNQPRZRCFFOU-BQBZGAKWSA-N
MW223.24 g/mol
LogP-0.16
Rot. Bonds3

About (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione

(3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (PubChem CID 129498382) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
PubChem CID129498382
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name(3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
SMILESCN1C(=O)[C@H]2CN(CCN=[N+]=[N-])C[C@@H]2C1=O
InChIInChI=1S/C9H13N5O2/c1-13-8(15)6-4-14(3-2-11-12-10)5-7(6)9(13)16/h6-7H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyPRLNQPRZRCFFOU-BQBZGAKWSA-N
XLogP-0.16
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The IUPAC name of (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione (CID 129498382) is (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The canonical SMILES for (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is CN1C(=O)[C@H]2CN(CCN=[N+]=[N-])C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
The InChIKey is PRLNQPRZRCFFOU-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-13-8(15)6-4-14(3-2-11-12-10)5-7(6)9(13)16/h6-7H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione?
(3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione has a molecular weight of 223.24 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(2-azidoethyl)-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione is sourced from PubChem (CID 129498382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).