CID 174355153

C17H8B3BrO2 — CID 174355153

IUPAC—
SMILES[B]c1c([B])c(Br)c(C(=O)O)c(-c2cccc3ccccc23)c1[B]
InChIInChI=1S/C17H8B3BrO2/c18-13-11(12(17(22)23)16(21)15(20)14(13)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,22,23)
InChIKeyXTYHMJVUGCEISQ-UHFFFAOYSA-N
MW356.59 g/mol
LogP1.35
Rot. Bonds2

About CID 174355153

CID 174355153 (PubChem CID 174355153) has the molecular formula C17H8B3BrO2 and a molecular weight of 356.59 g/mol.

Molecular Properties

Compound NameCID 174355153
PubChem CID174355153
Molecular FormulaC17H8B3BrO2
Molecular Weight356.59 g/mol
Exact Mass356.00
IUPAC Name—
SMILES[B]c1c([B])c(Br)c(C(=O)O)c(-c2cccc3ccccc23)c1[B]
InChIInChI=1S/C17H8B3BrO2/c18-13-11(12(17(22)23)16(21)15(20)14(13)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,22,23)
InChIKeyXTYHMJVUGCEISQ-UHFFFAOYSA-N
XLogP1.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.59
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 174355153?
The IUPAC name of CID 174355153 (CID 174355153) is not available.
What is the SMILES notation for CID 174355153?
The canonical SMILES for CID 174355153 is [B]c1c([B])c(Br)c(C(=O)O)c(-c2cccc3ccccc23)c1[B].
What is the InChIKey of CID 174355153?
The InChIKey is XTYHMJVUGCEISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8B3BrO2/c18-13-11(12(17(22)23)16(21)15(20)14(13)19)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,22,23).
What are the key properties of CID 174355153?
CID 174355153 has a molecular weight of 356.59 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174355153 is sourced from PubChem (CID 174355153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).