(8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine

C7H8IN3 — CID 67678531

IUPAC(8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine
SMILESIC12N=CC=C[C@@H]1N=CCN2
InChIInChI=1S/C7H8IN3/c8-7-6(2-1-3-10-7)9-4-5-11-7/h1-4,6,11H,5H2/t6-,7?/m0/s1
InChIKeyZMEKIGRKBXVROA-PKPIPKONSA-N
MW261.07 g/mol
LogP0.76
Rot. Bonds

About (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine

(8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine (PubChem CID 67678531) has the molecular formula C7H8IN3 and a molecular weight of 261.07 g/mol. Its IUPAC name is (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine.

Molecular Properties

Compound Name(8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine
PubChem CID67678531
Molecular FormulaC7H8IN3
Molecular Weight261.07 g/mol
Exact Mass260.98
IUPAC Name(8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine
SMILESIC12N=CC=C[C@@H]1N=CCN2
InChIInChI=1S/C7H8IN3/c8-7-6(2-1-3-10-7)9-4-5-11-7/h1-4,6,11H,5H2/t6-,7?/m0/s1
InChIKeyZMEKIGRKBXVROA-PKPIPKONSA-N
XLogP0.76
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine?
The IUPAC name of (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine (CID 67678531) is (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine.
What is the SMILES notation for (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine?
The canonical SMILES for (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine is IC12N=CC=C[C@@H]1N=CCN2.
What is the InChIKey of (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine?
The InChIKey is ZMEKIGRKBXVROA-PKPIPKONSA-N. The full InChI is InChI=1S/C7H8IN3/c8-7-6(2-1-3-10-7)9-4-5-11-7/h1-4,6,11H,5H2/t6-,7?/m0/s1.
What are the key properties of (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine?
(8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine has a molecular weight of 261.07 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4a-iodo-4,8a-dihydro-3H-pyrido[2,3-b]pyrazine is sourced from PubChem (CID 67678531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).