CID 134898626

C16H18NO3Re — CID 134898626

IUPAC—
SMILESC[C]1C(C)=C(C)C(C)(C#N)C(C)=C1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C13H18N.3CO.Re/c1-8-9(2)11(4)13(6,7-14)12(5)10(8)3;3*1-2;/h1-6H3;;;;
InChIKeyHPNOYDJPCRNFJA-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.68
Rot. Bonds

About CID 134898626

CID 134898626 (PubChem CID 134898626) has the molecular formula C16H18NO3Re and a molecular weight of 458.53 g/mol.

Molecular Properties

Compound NameCID 134898626
PubChem CID134898626
Molecular FormulaC16H18NO3Re
Molecular Weight458.53 g/mol
Exact Mass459.08
IUPAC Name—
SMILESC[C]1C(C)=C(C)C(C)(C#N)C(C)=C1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re]
InChIInChI=1S/C13H18N.3CO.Re/c1-8-9(2)11(4)13(6,7-14)12(5)10(8)3;3*1-2;/h1-6H3;;;;
InChIKeyHPNOYDJPCRNFJA-UHFFFAOYSA-N
XLogP3.68
TPSA83.49 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134898626?
The IUPAC name of CID 134898626 (CID 134898626) is not available.
What is the SMILES notation for CID 134898626?
The canonical SMILES for CID 134898626 is C[C]1C(C)=C(C)C(C)(C#N)C(C)=C1C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Re].
What is the InChIKey of CID 134898626?
The InChIKey is HPNOYDJPCRNFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N.3CO.Re/c1-8-9(2)11(4)13(6,7-14)12(5)10(8)3;3*1-2;/h1-6H3;;;;.
What are the key properties of CID 134898626?
CID 134898626 has a molecular weight of 458.53 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134898626 is sourced from PubChem (CID 134898626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).