CID 101181302

C12H21ClOZn- — CID 101181302

IUPAC—
SMILESCC(C)C/C=[C]/OC1CCCCC1.[Cl-].[Zn]
InChIInChI=1S/C12H21O.ClH.Zn/c1-11(2)7-6-10-13-12-8-4-3-5-9-12;;/h6,11-12H,3-5,7-9H2,1-2H3;1H;/p-1
InChIKeyFWYHEHCGGMLYBC-UHFFFAOYSA-M
MW282.14 g/mol
LogP0.70
Rot. Bonds4

About CID 101181302

CID 101181302 (PubChem CID 101181302) has the molecular formula C12H21ClOZn- and a molecular weight of 282.14 g/mol.

Molecular Properties

Compound NameCID 101181302
PubChem CID101181302
Molecular FormulaC12H21ClOZn-
Molecular Weight282.14 g/mol
Exact Mass280.06
IUPAC Name—
SMILESCC(C)C/C=[C]/OC1CCCCC1.[Cl-].[Zn]
InChIInChI=1S/C12H21O.ClH.Zn/c1-11(2)7-6-10-13-12-8-4-3-5-9-12;;/h6,11-12H,3-5,7-9H2,1-2H3;1H;/p-1
InChIKeyFWYHEHCGGMLYBC-UHFFFAOYSA-M
XLogP0.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 101181302 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 101181302?
The IUPAC name of CID 101181302 (CID 101181302) is not available.
What is the SMILES notation for CID 101181302?
The canonical SMILES for CID 101181302 is CC(C)C/C=[C]/OC1CCCCC1.[Cl-].[Zn].
What is the InChIKey of CID 101181302?
The InChIKey is FWYHEHCGGMLYBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21O.ClH.Zn/c1-11(2)7-6-10-13-12-8-4-3-5-9-12;;/h6,11-12H,3-5,7-9H2,1-2H3;1H;/p-1.
What are the key properties of CID 101181302?
CID 101181302 has a molecular weight of 282.14 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101181302 is sourced from PubChem (CID 101181302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).