CID 174079014

C9H5B4BrO2 — CID 174079014

IUPAC—
SMILES[B]C1([B])Oc2cc(C)c(Br)cc2OC1([B])[B]
InChIInChI=1S/C9H5B4BrO2/c1-4-2-6-7(3-5(4)14)16-9(12,13)8(10,11)15-6/h2-3H,1H3
InChIKeyXZSGDOCZFLEAEF-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.51
Rot. Bonds

About CID 174079014

CID 174079014 (PubChem CID 174079014) has the molecular formula C9H5B4BrO2 and a molecular weight of 268.29 g/mol.

Molecular Properties

Compound NameCID 174079014
PubChem CID174079014
Molecular FormulaC9H5B4BrO2
Molecular Weight268.29 g/mol
Exact Mass267.98
IUPAC Name—
SMILES[B]C1([B])Oc2cc(C)c(Br)cc2OC1([B])[B]
InChIInChI=1S/C9H5B4BrO2/c1-4-2-6-7(3-5(4)14)16-9(12,13)8(10,11)15-6/h2-3H,1H3
InChIKeyXZSGDOCZFLEAEF-UHFFFAOYSA-N
XLogP0.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174079014?
The IUPAC name of CID 174079014 (CID 174079014) is not available.
What is the SMILES notation for CID 174079014?
The canonical SMILES for CID 174079014 is [B]C1([B])Oc2cc(C)c(Br)cc2OC1([B])[B].
What is the InChIKey of CID 174079014?
The InChIKey is XZSGDOCZFLEAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5B4BrO2/c1-4-2-6-7(3-5(4)14)16-9(12,13)8(10,11)15-6/h2-3H,1H3.
What are the key properties of CID 174079014?
CID 174079014 has a molecular weight of 268.29 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174079014 is sourced from PubChem (CID 174079014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).