3-iodo-5,6,7,8-tetrahydrocinnoline

C8H9IN2 — CID 139517133

IUPAC3-iodo-5,6,7,8-tetrahydrocinnoline
SMILESIc1cc2c(nn1)CCCC2
InChIInChI=1S/C8H9IN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h5H,1-4H2
InChIKeyPGFDAXVUJSDECU-UHFFFAOYSA-N
MW260.08 g/mol
LogP1.96
Rot. Bonds

About 3-iodo-5,6,7,8-tetrahydrocinnoline

3-iodo-5,6,7,8-tetrahydrocinnoline (PubChem CID 139517133) has the molecular formula C8H9IN2 and a molecular weight of 260.08 g/mol. Its IUPAC name is 3-iodo-5,6,7,8-tetrahydrocinnoline.

Molecular Properties

Compound Name3-iodo-5,6,7,8-tetrahydrocinnoline
PubChem CID139517133
Molecular FormulaC8H9IN2
Molecular Weight260.08 g/mol
Exact Mass259.98
IUPAC Name3-iodo-5,6,7,8-tetrahydrocinnoline
SMILESIc1cc2c(nn1)CCCC2
InChIInChI=1S/C8H9IN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h5H,1-4H2
InChIKeyPGFDAXVUJSDECU-UHFFFAOYSA-N
XLogP1.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.08
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5,6,7,8-tetrahydrocinnoline?
The IUPAC name of 3-iodo-5,6,7,8-tetrahydrocinnoline (CID 139517133) is 3-iodo-5,6,7,8-tetrahydrocinnoline.
What is the SMILES notation for 3-iodo-5,6,7,8-tetrahydrocinnoline?
The canonical SMILES for 3-iodo-5,6,7,8-tetrahydrocinnoline is Ic1cc2c(nn1)CCCC2.
What is the InChIKey of 3-iodo-5,6,7,8-tetrahydrocinnoline?
The InChIKey is PGFDAXVUJSDECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9IN2/c9-8-5-6-3-1-2-4-7(6)10-11-8/h5H,1-4H2.
What are the key properties of 3-iodo-5,6,7,8-tetrahydrocinnoline?
3-iodo-5,6,7,8-tetrahydrocinnoline has a molecular weight of 260.08 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5,6,7,8-tetrahydrocinnoline is sourced from PubChem (CID 139517133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).