CID 155601514

C8H4I3O2Si — CID 155601514

IUPAC—
SMILESO=C(OC[Si])c1c(I)ccc(I)c1I
InChIInChI=1S/C8H4I3O2Si/c9-4-1-2-5(10)7(11)6(4)8(12)13-3-14/h1-2H,3H2
InChIKeyGMPFHGRQHNCXLQ-UHFFFAOYSA-N
MW540.92 g/mol
LogP2.78
Rot. Bonds2

About CID 155601514

CID 155601514 (PubChem CID 155601514) has the molecular formula C8H4I3O2Si and a molecular weight of 540.92 g/mol.

Molecular Properties

Compound NameCID 155601514
PubChem CID155601514
Molecular FormulaC8H4I3O2Si
Molecular Weight540.92 g/mol
Exact Mass540.71
IUPAC Name—
SMILESO=C(OC[Si])c1c(I)ccc(I)c1I
InChIInChI=1S/C8H4I3O2Si/c9-4-1-2-5(10)7(11)6(4)8(12)13-3-14/h1-2H,3H2
InChIKeyGMPFHGRQHNCXLQ-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.92
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Methyl Benzoate
CID 7150
Butyl Benzoate
CID 8698
Propyl Benzoate
CID 16846
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Allyl benzoate
CID 11406
3-Methylbut-3-enyl benzoate
CID 521364
Methyl 3-iodobenzoate
CID 69258
Vinyl benzoate
CID 13037
Ethyl 4-iodobenzoate
CID 142891
Benzoic acid, 2-iodo-, methyl ester
CID 69132
Methyl 4-iodobenzoate
CID 69273

Frequently Asked Questions

What is the IUPAC name of CID 155601514?
The IUPAC name of CID 155601514 (CID 155601514) is not available.
What is the SMILES notation for CID 155601514?
The canonical SMILES for CID 155601514 is O=C(OC[Si])c1c(I)ccc(I)c1I.
What is the InChIKey of CID 155601514?
The InChIKey is GMPFHGRQHNCXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I3O2Si/c9-4-1-2-5(10)7(11)6(4)8(12)13-3-14/h1-2H,3H2.
What are the key properties of CID 155601514?
CID 155601514 has a molecular weight of 540.92 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155601514 is sourced from PubChem (CID 155601514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).