CID 134981564

C16H16OW- — CID 134981564

IUPAC—
SMILESCC#Cc1ccccc1.[C-]#[O+].[CH3-].[CH]1C=CC=C1.[W]
InChIInChI=1S/C9H8.C5H5.CO.CH3.W/c1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1;1-2;;/h3-5,7-8H,1H3;1-5H;;1H3;/q;;;-1;
InChIKeySVJQOPGXRPIUSP-UHFFFAOYSA-N
MW408.14 g/mol
LogP3.78
Rot. Bonds

About CID 134981564

CID 134981564 (PubChem CID 134981564) has the molecular formula C16H16OW- and a molecular weight of 408.14 g/mol.

Molecular Properties

Compound NameCID 134981564
PubChem CID134981564
Molecular FormulaC16H16OW-
Molecular Weight408.14 g/mol
Exact Mass408.07
IUPAC Name—
SMILESCC#Cc1ccccc1.[C-]#[O+].[CH3-].[CH]1C=CC=C1.[W]
InChIInChI=1S/C9H8.C5H5.CO.CH3.W/c1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1;1-2;;/h3-5,7-8H,1H3;1-5H;;1H3;/q;;;-1;
InChIKeySVJQOPGXRPIUSP-UHFFFAOYSA-N
XLogP3.78
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.14
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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prop-1-yne;prop-1-ynylbenzene;toluene
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CID 42611562
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CID 11147470
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CID 143509882
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CID 150731469
nona-1,3,5,7-tetraynylbenzene
CID 102149270
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene
CID 159634981
N-prop-2-enylprop-2-en-1-amine;prop-1-ynylbenzene
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Frequently Asked Questions

What is the IUPAC name of CID 134981564?
The IUPAC name of CID 134981564 (CID 134981564) is not available.
What is the SMILES notation for CID 134981564?
The canonical SMILES for CID 134981564 is CC#Cc1ccccc1.[C-]#[O+].[CH3-].[CH]1C=CC=C1.[W].
What is the InChIKey of CID 134981564?
The InChIKey is SVJQOPGXRPIUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C5H5.CO.CH3.W/c1-2-6-9-7-4-3-5-8-9;1-2-4-5-3-1;1-2;;/h3-5,7-8H,1H3;1-5H;;1H3;/q;;;-1;.
What are the key properties of CID 134981564?
CID 134981564 has a molecular weight of 408.14 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134981564 is sourced from PubChem (CID 134981564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).