CID 175444962

C12H17BBrO2 — CID 175444962

IUPAC—
SMILESC1CCOC1.Cc1c(Br)cccc1CO.[B]
InChIInChI=1S/C8H9BrO.C4H8O.B/c1-6-7(5-10)3-2-4-8(6)9;1-2-4-5-3-1;/h2-4,10H,5H2,1H3;1-4H2;
InChIKeyLSKSTHBQIMYRHI-UHFFFAOYSA-N
MW283.98 g/mol
LogP2.67
Rot. Bonds1

About CID 175444962

CID 175444962 (PubChem CID 175444962) has the molecular formula C12H17BBrO2 and a molecular weight of 283.98 g/mol.

Molecular Properties

Compound NameCID 175444962
PubChem CID175444962
Molecular FormulaC12H17BBrO2
Molecular Weight283.98 g/mol
Exact Mass283.05
IUPAC Name—
SMILESC1CCOC1.Cc1c(Br)cccc1CO.[B]
InChIInChI=1S/C8H9BrO.C4H8O.B/c1-6-7(5-10)3-2-4-8(6)9;1-2-4-5-3-1;/h2-4,10H,5H2,1H3;1-4H2;
InChIKeyLSKSTHBQIMYRHI-UHFFFAOYSA-N
XLogP2.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.98
LogP ≤ 52.67
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 175444962?
The IUPAC name of CID 175444962 (CID 175444962) is not available.
What is the SMILES notation for CID 175444962?
The canonical SMILES for CID 175444962 is C1CCOC1.Cc1c(Br)cccc1CO.[B].
What is the InChIKey of CID 175444962?
The InChIKey is LSKSTHBQIMYRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO.C4H8O.B/c1-6-7(5-10)3-2-4-8(6)9;1-2-4-5-3-1;/h2-4,10H,5H2,1H3;1-4H2;.
What are the key properties of CID 175444962?
CID 175444962 has a molecular weight of 283.98 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175444962 is sourced from PubChem (CID 175444962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).