CID 173187660

C12H22Cl2NOSiZr — CID 173187660

IUPAC—
SMILESCCCCC([NH-])=O.C[SiH]C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C5H11NO.C5H5.C2H7Si.2ClH.Zr/c1-2-3-4-5(6)7;1-2-4-5-3-1;1-3-2;;;/h2-4H2,1H3,(H2,6,7);1-3H,4H2;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyIQAFSWMOTZBDCP-UHFFFAOYSA-K
MW386.53 g/mol
LogP-2.41
Rot. Bonds3

About CID 173187660

CID 173187660 (PubChem CID 173187660) has the molecular formula C12H22Cl2NOSiZr and a molecular weight of 386.53 g/mol.

Molecular Properties

Compound NameCID 173187660
PubChem CID173187660
Molecular FormulaC12H22Cl2NOSiZr
Molecular Weight386.53 g/mol
Exact Mass383.99
IUPAC Name—
SMILESCCCCC([NH-])=O.C[SiH]C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C5H11NO.C5H5.C2H7Si.2ClH.Zr/c1-2-3-4-5(6)7;1-2-4-5-3-1;1-3-2;;;/h2-4H2,1H3,(H2,6,7);1-3H,4H2;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3
InChIKeyIQAFSWMOTZBDCP-UHFFFAOYSA-K
XLogP-2.41
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 5-2.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 173187660 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 173187660?
The IUPAC name of CID 173187660 (CID 173187660) is not available.
What is the SMILES notation for CID 173187660?
The canonical SMILES for CID 173187660 is CCCCC([NH-])=O.C[SiH]C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173187660?
The InChIKey is IQAFSWMOTZBDCP-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H11NO.C5H5.C2H7Si.2ClH.Zr/c1-2-3-4-5(6)7;1-2-4-5-3-1;1-3-2;;;/h2-4H2,1H3,(H2,6,7);1-3H,4H2;3H,1-2H3;2*1H;/q;-1;;;;+4/p-3.
What are the key properties of CID 173187660?
CID 173187660 has a molecular weight of 386.53 g/mol, XLogP of -2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187660 is sourced from PubChem (CID 173187660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).