CID 173187771

C13H24Cl2NOSiZr — CID 173187771

IUPAC—
SMILESCC1=CC[C-]=C1.CCCCC([NH-])=O.C[SiH]C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C6H7.C5H11NO.C2H7Si.2ClH.Zr/c1-6-4-2-3-5-6;1-2-3-4-5(6)7;1-3-2;;;/h4-5H,2H2,1H3;2-4H2,1H3,(H2,6,7);3H,1-2H3;2*1H;/q-1;;;;;+4/p-3
InChIKeyAOUNDCKEUBNMJX-UHFFFAOYSA-K
MW400.56 g/mol
LogP-2.02
Rot. Bonds3

About CID 173187771

CID 173187771 (PubChem CID 173187771) has the molecular formula C13H24Cl2NOSiZr and a molecular weight of 400.56 g/mol.

Molecular Properties

Compound NameCID 173187771
PubChem CID173187771
Molecular FormulaC13H24Cl2NOSiZr
Molecular Weight400.56 g/mol
Exact Mass398.01
IUPAC Name—
SMILESCC1=CC[C-]=C1.CCCCC([NH-])=O.C[SiH]C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C6H7.C5H11NO.C2H7Si.2ClH.Zr/c1-6-4-2-3-5-6;1-2-3-4-5(6)7;1-3-2;;;/h4-5H,2H2,1H3;2-4H2,1H3,(H2,6,7);3H,1-2H3;2*1H;/q-1;;;;;+4/p-3
InChIKeyAOUNDCKEUBNMJX-UHFFFAOYSA-K
XLogP-2.02
TPSA40.87 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 5-2.02
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 173187771?
The IUPAC name of CID 173187771 (CID 173187771) is not available.
What is the SMILES notation for CID 173187771?
The canonical SMILES for CID 173187771 is CC1=CC[C-]=C1.CCCCC([NH-])=O.C[SiH]C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of CID 173187771?
The InChIKey is AOUNDCKEUBNMJX-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H7.C5H11NO.C2H7Si.2ClH.Zr/c1-6-4-2-3-5-6;1-2-3-4-5(6)7;1-3-2;;;/h4-5H,2H2,1H3;2-4H2,1H3,(H2,6,7);3H,1-2H3;2*1H;/q-1;;;;;+4/p-3.
What are the key properties of CID 173187771?
CID 173187771 has a molecular weight of 400.56 g/mol, XLogP of -2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173187771 is sourced from PubChem (CID 173187771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).