CID 174694051

C9H8Br3ClO2Si — CID 174694051

IUPAC—
SMILESCC(CCl)O[Si]Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C9H8Br3ClO2Si/c1-5(4-13)14-16-15-7-3-2-6(10)8(11)9(7)12/h2-3,5H,4H2,1H3
InChIKeyKKMHVRJGMZFFGC-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.53
Rot. Bonds5

About CID 174694051

CID 174694051 (PubChem CID 174694051) has the molecular formula C9H8Br3ClO2Si and a molecular weight of 451.41 g/mol.

Molecular Properties

Compound NameCID 174694051
PubChem CID174694051
Molecular FormulaC9H8Br3ClO2Si
Molecular Weight451.41 g/mol
Exact Mass447.75
IUPAC Name—
SMILESCC(CCl)O[Si]Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C9H8Br3ClO2Si/c1-5(4-13)14-16-15-7-3-2-6(10)8(11)9(7)12/h2-3,5H,4H2,1H3
InChIKeyKKMHVRJGMZFFGC-UHFFFAOYSA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174694051?
The IUPAC name of CID 174694051 (CID 174694051) is not available.
What is the SMILES notation for CID 174694051?
The canonical SMILES for CID 174694051 is CC(CCl)O[Si]Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of CID 174694051?
The InChIKey is KKMHVRJGMZFFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br3ClO2Si/c1-5(4-13)14-16-15-7-3-2-6(10)8(11)9(7)12/h2-3,5H,4H2,1H3.
What are the key properties of CID 174694051?
CID 174694051 has a molecular weight of 451.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174694051 is sourced from PubChem (CID 174694051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).