CID 163595515

C9H8BBrO4 — CID 163595515

IUPAC—
SMILES[B]c1c(OC)cc(O)c(C(=O)O)c1CBr
InChIInChI=1S/C9H8BBrO4/c1-15-6-2-5(12)7(9(13)14)4(3-11)8(6)10/h2,12H,3H2,1H3,(H,13,14)
InChIKeyPDNHHXOTGHGLHA-UHFFFAOYSA-N
MW270.88 g/mol
LogP0.79
Rot. Bonds3

About CID 163595515

CID 163595515 (PubChem CID 163595515) has the molecular formula C9H8BBrO4 and a molecular weight of 270.88 g/mol.

Molecular Properties

Compound NameCID 163595515
PubChem CID163595515
Molecular FormulaC9H8BBrO4
Molecular Weight270.88 g/mol
Exact Mass269.97
IUPAC Name—
SMILES[B]c1c(OC)cc(O)c(C(=O)O)c1CBr
InChIInChI=1S/C9H8BBrO4/c1-15-6-2-5(12)7(9(13)14)4(3-11)8(6)10/h2,12H,3H2,1H3,(H,13,14)
InChIKeyPDNHHXOTGHGLHA-UHFFFAOYSA-N
XLogP0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.88
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163595515?
The IUPAC name of CID 163595515 (CID 163595515) is not available.
What is the SMILES notation for CID 163595515?
The canonical SMILES for CID 163595515 is [B]c1c(OC)cc(O)c(C(=O)O)c1CBr.
What is the InChIKey of CID 163595515?
The InChIKey is PDNHHXOTGHGLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BBrO4/c1-15-6-2-5(12)7(9(13)14)4(3-11)8(6)10/h2,12H,3H2,1H3,(H,13,14).
What are the key properties of CID 163595515?
CID 163595515 has a molecular weight of 270.88 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163595515 is sourced from PubChem (CID 163595515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).