CID 145499312

C12H13BBrNO2 — CID 145499312

IUPAC—
SMILES[B]NC(Cc1ccc(Br)cc1)(C(C)=O)C(C)=O
InChIInChI=1S/C12H13BBrNO2/c1-8(16)12(15-13,9(2)17)7-10-3-5-11(14)6-4-10/h3-6,15H,7H2,1-2H3
InChIKeyPBWYUIJUIUDENN-UHFFFAOYSA-N
MW293.96 g/mol
LogP1.58
Rot. Bonds5

About CID 145499312

CID 145499312 (PubChem CID 145499312) has the molecular formula C12H13BBrNO2 and a molecular weight of 293.96 g/mol.

Molecular Properties

Compound NameCID 145499312
PubChem CID145499312
Molecular FormulaC12H13BBrNO2
Molecular Weight293.96 g/mol
Exact Mass293.02
IUPAC Name—
SMILES[B]NC(Cc1ccc(Br)cc1)(C(C)=O)C(C)=O
InChIInChI=1S/C12H13BBrNO2/c1-8(16)12(15-13,9(2)17)7-10-3-5-11(14)6-4-10/h3-6,15H,7H2,1-2H3
InChIKeyPBWYUIJUIUDENN-UHFFFAOYSA-N
XLogP1.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.96
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 145499314
CID 145499314
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of CID 145499312?
The IUPAC name of CID 145499312 (CID 145499312) is not available.
What is the SMILES notation for CID 145499312?
The canonical SMILES for CID 145499312 is [B]NC(Cc1ccc(Br)cc1)(C(C)=O)C(C)=O.
What is the InChIKey of CID 145499312?
The InChIKey is PBWYUIJUIUDENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BBrNO2/c1-8(16)12(15-13,9(2)17)7-10-3-5-11(14)6-4-10/h3-6,15H,7H2,1-2H3.
What are the key properties of CID 145499312?
CID 145499312 has a molecular weight of 293.96 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145499312 is sourced from PubChem (CID 145499312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).