CID 88556196

C12H9BBrNO — CID 88556196

IUPAC—
SMILES[B]/C(Br)=C1\C2CCC1c1c(N=O)cccc12
InChIInChI=1S/C12H9BBrNO/c13-12(14)11-7-4-5-8(11)10-6(7)2-1-3-9(10)15-16/h1-3,7-8H,4-5H2/b12-11-
InChIKeyGSFGBHWYDOCRGC-QXMHVHEDSA-N
MW273.93 g/mol
LogP3.83
Rot. Bonds1

About CID 88556196

CID 88556196 (PubChem CID 88556196) has the molecular formula C12H9BBrNO and a molecular weight of 273.93 g/mol.

Molecular Properties

Compound NameCID 88556196
PubChem CID88556196
Molecular FormulaC12H9BBrNO
Molecular Weight273.93 g/mol
Exact Mass273.00
IUPAC Name—
SMILES[B]/C(Br)=C1\C2CCC1c1c(N=O)cccc12
InChIInChI=1S/C12H9BBrNO/c13-12(14)11-7-4-5-8(11)10-6(7)2-1-3-9(10)15-16/h1-3,7-8H,4-5H2/b12-11-
InChIKeyGSFGBHWYDOCRGC-QXMHVHEDSA-N
XLogP3.83
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.93
LogP ≤ 53.83
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 88556196?
The IUPAC name of CID 88556196 (CID 88556196) is not available.
What is the SMILES notation for CID 88556196?
The canonical SMILES for CID 88556196 is [B]/C(Br)=C1\C2CCC1c1c(N=O)cccc12.
What is the InChIKey of CID 88556196?
The InChIKey is GSFGBHWYDOCRGC-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H9BBrNO/c13-12(14)11-7-4-5-8(11)10-6(7)2-1-3-9(10)15-16/h1-3,7-8H,4-5H2/b12-11-.
What are the key properties of CID 88556196?
CID 88556196 has a molecular weight of 273.93 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88556196 is sourced from PubChem (CID 88556196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).