CID 45277272

C13H9 — CID 45277272

IUPAC—
SMILESC#Cc1ccc([C]2[CH][CH][CH][CH]2)cc1
InChIInChI=1S/C13H9/c1-2-11-7-9-13(10-8-11)12-5-3-4-6-12/h1,3-10H
InChIKeyRUNUJQNKGUACLL-UHFFFAOYSA-N
MW165.21 g/mol
LogP2.42
Rot. Bonds1

About CID 45277272

CID 45277272 (PubChem CID 45277272) has the molecular formula C13H9 and a molecular weight of 165.21 g/mol.

Molecular Properties

Compound NameCID 45277272
PubChem CID45277272
Molecular FormulaC13H9
Molecular Weight165.21 g/mol
Exact Mass165.07
IUPAC Name—
SMILESC#Cc1ccc([C]2[CH][CH][CH][CH]2)cc1
InChIInChI=1S/C13H9/c1-2-11-7-9-13(10-8-11)12-5-3-4-6-12/h1,3-10H
InChIKeyRUNUJQNKGUACLL-UHFFFAOYSA-N
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 45277272?
The IUPAC name of CID 45277272 (CID 45277272) is not available.
What is the SMILES notation for CID 45277272?
The canonical SMILES for CID 45277272 is C#Cc1ccc([C]2[CH][CH][CH][CH]2)cc1.
What is the InChIKey of CID 45277272?
The InChIKey is RUNUJQNKGUACLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9/c1-2-11-7-9-13(10-8-11)12-5-3-4-6-12/h1,3-10H.
What are the key properties of CID 45277272?
CID 45277272 has a molecular weight of 165.21 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 45277272 is sourced from PubChem (CID 45277272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).