CID 134889000

C6H9IIn — CID 134889000

IUPAC—
SMILESC=CC/C=C/C[In]I
InChIInChI=1S/C6H9.HI.In/c1-3-5-6-4-2;;/h3-5H,1-2,6H2;1H;/q;;+1/p-1/b5-3+;;
InChIKeyJXOVJWUYTKRCEQ-RQCPZROWSA-M
MW322.86 g/mol
LogP2.59
Rot. Bonds4

About CID 134889000

CID 134889000 (PubChem CID 134889000) has the molecular formula C6H9IIn and a molecular weight of 322.86 g/mol.

Molecular Properties

Compound NameCID 134889000
PubChem CID134889000
Molecular FormulaC6H9IIn
Molecular Weight322.86 g/mol
Exact Mass322.88
IUPAC Name—
SMILESC=CC/C=C/C[In]I
InChIInChI=1S/C6H9.HI.In/c1-3-5-6-4-2;;/h3-5H,1-2,6H2;1H;/q;;+1/p-1/b5-3+;;
InChIKeyJXOVJWUYTKRCEQ-RQCPZROWSA-M
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134889000?
The IUPAC name of CID 134889000 (CID 134889000) is not available.
What is the SMILES notation for CID 134889000?
The canonical SMILES for CID 134889000 is C=CC/C=C/C[In]I.
What is the InChIKey of CID 134889000?
The InChIKey is JXOVJWUYTKRCEQ-RQCPZROWSA-M. The full InChI is InChI=1S/C6H9.HI.In/c1-3-5-6-4-2;;/h3-5H,1-2,6H2;1H;/q;;+1/p-1/b5-3+;;.
What are the key properties of CID 134889000?
CID 134889000 has a molecular weight of 322.86 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134889000 is sourced from PubChem (CID 134889000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).