CID 89294657

C12H8BBrN2O — CID 89294657

IUPAC—
SMILES[B]c1cnc2[nH]c3ccc(OC)c(Br)c3c2c1
InChIInChI=1S/C12H8BBrN2O/c1-17-9-3-2-8-10(11(9)14)7-4-6(13)5-15-12(7)16-8/h2-5H,1H3,(H,15,16)
InChIKeyCRICYEKFGKBWPT-UHFFFAOYSA-N
MW286.93 g/mol
LogP2.28
Rot. Bonds1

About CID 89294657

CID 89294657 (PubChem CID 89294657) has the molecular formula C12H8BBrN2O and a molecular weight of 286.93 g/mol.

Molecular Properties

Compound NameCID 89294657
PubChem CID89294657
Molecular FormulaC12H8BBrN2O
Molecular Weight286.93 g/mol
Exact Mass285.99
IUPAC Name—
SMILES[B]c1cnc2[nH]c3ccc(OC)c(Br)c3c2c1
InChIInChI=1S/C12H8BBrN2O/c1-17-9-3-2-8-10(11(9)14)7-4-6(13)5-15-12(7)16-8/h2-5H,1H3,(H,15,16)
InChIKeyCRICYEKFGKBWPT-UHFFFAOYSA-N
XLogP2.28
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.93
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 89294657?
The IUPAC name of CID 89294657 (CID 89294657) is not available.
What is the SMILES notation for CID 89294657?
The canonical SMILES for CID 89294657 is [B]c1cnc2[nH]c3ccc(OC)c(Br)c3c2c1.
What is the InChIKey of CID 89294657?
The InChIKey is CRICYEKFGKBWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BBrN2O/c1-17-9-3-2-8-10(11(9)14)7-4-6(13)5-15-12(7)16-8/h2-5H,1H3,(H,15,16).
What are the key properties of CID 89294657?
CID 89294657 has a molecular weight of 286.93 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89294657 is sourced from PubChem (CID 89294657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).