CID 170639646

C9H17NO2Zn — CID 170639646

IUPAC—
SMILESCC(C)(C)OC(=O)N1C[CH-]C1.[CH3-].[Zn+2]
InChIInChI=1S/C8H14NO2.CH3.Zn/c1-8(2,3)11-7(10)9-5-4-6-9;;/h4H,5-6H2,1-3H3;1H3;/q2*-1;+2
InChIKeyYAVFPXTWXQBLRL-UHFFFAOYSA-N
MW236.63 g/mol
LogP1.89
Rot. Bonds

About CID 170639646

CID 170639646 (PubChem CID 170639646) has the molecular formula C9H17NO2Zn and a molecular weight of 236.63 g/mol.

Molecular Properties

Compound NameCID 170639646
PubChem CID170639646
Molecular FormulaC9H17NO2Zn
Molecular Weight236.63 g/mol
Exact Mass235.06
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1C[CH-]C1.[CH3-].[Zn+2]
InChIInChI=1S/C8H14NO2.CH3.Zn/c1-8(2,3)11-7(10)9-5-4-6-9;;/h4H,5-6H2,1-3H3;1H3;/q2*-1;+2
InChIKeyYAVFPXTWXQBLRL-UHFFFAOYSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.63
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 170639646?
The IUPAC name of CID 170639646 (CID 170639646) is not available.
What is the SMILES notation for CID 170639646?
The canonical SMILES for CID 170639646 is CC(C)(C)OC(=O)N1C[CH-]C1.[CH3-].[Zn+2].
What is the InChIKey of CID 170639646?
The InChIKey is YAVFPXTWXQBLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NO2.CH3.Zn/c1-8(2,3)11-7(10)9-5-4-6-9;;/h4H,5-6H2,1-3H3;1H3;/q2*-1;+2.
What are the key properties of CID 170639646?
CID 170639646 has a molecular weight of 236.63 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170639646 is sourced from PubChem (CID 170639646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).