CID 163442930

C9H9IN- — CID 163442930

IUPAC—
SMILESCN1[I-]C=Cc2ccccc21
InChIInChI=1S/C9H9IN/c1-11-9-5-3-2-4-8(9)6-7-10-11/h2-7H,1H3/q-1
InChIKeyIPDLVKILYFVSLF-UHFFFAOYSA-N
MW258.08 g/mol
LogP-0.89
Rot. Bonds

About CID 163442930

CID 163442930 (PubChem CID 163442930) has the molecular formula C9H9IN- and a molecular weight of 258.08 g/mol.

Molecular Properties

Compound NameCID 163442930
PubChem CID163442930
Molecular FormulaC9H9IN-
Molecular Weight258.08 g/mol
Exact Mass257.98
IUPAC Name—
SMILESCN1[I-]C=Cc2ccccc21
InChIInChI=1S/C9H9IN/c1-11-9-5-3-2-4-8(9)6-7-10-11/h2-7H,1H3/q-1
InChIKeyIPDLVKILYFVSLF-UHFFFAOYSA-N
XLogP-0.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
LogP ≤ 5-0.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163442930?
The IUPAC name of CID 163442930 (CID 163442930) is not available.
What is the SMILES notation for CID 163442930?
The canonical SMILES for CID 163442930 is CN1[I-]C=Cc2ccccc21.
What is the InChIKey of CID 163442930?
The InChIKey is IPDLVKILYFVSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN/c1-11-9-5-3-2-4-8(9)6-7-10-11/h2-7H,1H3/q-1.
What are the key properties of CID 163442930?
CID 163442930 has a molecular weight of 258.08 g/mol, XLogP of -0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163442930 is sourced from PubChem (CID 163442930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).