CID 176954791

C14H14I- — CID 176954791

IUPAC—
SMILESCC12C=c3ccccc3=CC1=CC[I-]C2
InChIInChI=1S/C14H14I/c1-14-9-12-5-3-2-4-11(12)8-13(14)6-7-15-10-14/h2-6,8-9H,7,10H2,1H3/q-1
InChIKeyTYSOEDAFQPLJOR-UHFFFAOYSA-N
MW309.17 g/mol
LogP-1.70
Rot. Bonds

About CID 176954791

CID 176954791 (PubChem CID 176954791) has the molecular formula C14H14I- and a molecular weight of 309.17 g/mol.

Molecular Properties

Compound NameCID 176954791
PubChem CID176954791
Molecular FormulaC14H14I-
Molecular Weight309.17 g/mol
Exact Mass309.01
IUPAC Name—
SMILESCC12C=c3ccccc3=CC1=CC[I-]C2
InChIInChI=1S/C14H14I/c1-14-9-12-5-3-2-4-11(12)8-13(14)6-7-15-10-14/h2-6,8-9H,7,10H2,1H3/q-1
InChIKeyTYSOEDAFQPLJOR-UHFFFAOYSA-N
XLogP-1.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176954791?
The IUPAC name of CID 176954791 (CID 176954791) is not available.
What is the SMILES notation for CID 176954791?
The canonical SMILES for CID 176954791 is CC12C=c3ccccc3=CC1=CC[I-]C2.
What is the InChIKey of CID 176954791?
The InChIKey is TYSOEDAFQPLJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14I/c1-14-9-12-5-3-2-4-11(12)8-13(14)6-7-15-10-14/h2-6,8-9H,7,10H2,1H3/q-1.
What are the key properties of CID 176954791?
CID 176954791 has a molecular weight of 309.17 g/mol, XLogP of -1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176954791 is sourced from PubChem (CID 176954791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).