CID 153352095

C10H10BBrO2 — CID 153352095

IUPAC—
SMILES[B]Cc1cc(CBr)cc(C(=O)OC)c1
InChIInChI=1S/C10H10BBrO2/c1-14-10(13)9-3-7(5-11)2-8(4-9)6-12/h2-4H,5-6H2,1H3
InChIKeyIYEBSRUQGNWDBB-UHFFFAOYSA-N
MW252.90 g/mol
LogP2.04
Rot. Bonds3

About CID 153352095

CID 153352095 (PubChem CID 153352095) has the molecular formula C10H10BBrO2 and a molecular weight of 252.90 g/mol.

Molecular Properties

Compound NameCID 153352095
PubChem CID153352095
Molecular FormulaC10H10BBrO2
Molecular Weight252.90 g/mol
Exact Mass252.00
IUPAC Name—
SMILES[B]Cc1cc(CBr)cc(C(=O)OC)c1
InChIInChI=1S/C10H10BBrO2/c1-14-10(13)9-3-7(5-11)2-8(4-9)6-12/h2-4H,5-6H2,1H3
InChIKeyIYEBSRUQGNWDBB-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.90
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 153352095?
The IUPAC name of CID 153352095 (CID 153352095) is not available.
What is the SMILES notation for CID 153352095?
The canonical SMILES for CID 153352095 is [B]Cc1cc(CBr)cc(C(=O)OC)c1.
What is the InChIKey of CID 153352095?
The InChIKey is IYEBSRUQGNWDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BBrO2/c1-14-10(13)9-3-7(5-11)2-8(4-9)6-12/h2-4H,5-6H2,1H3.
What are the key properties of CID 153352095?
CID 153352095 has a molecular weight of 252.90 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153352095 is sourced from PubChem (CID 153352095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).