CID 6552396

C12H16Br2O4 — CID 6552396

IUPAC—
SMILESBr[C@@H]1C[C@@H]2[C@@H](C[C@@H](Br)C23OCCO3)C12OCCO2
InChIInChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10-/m1/s1
InChIKeyKTSSPGNMSGIYQK-ZYUZMQFOSA-N
MW384.06 g/mol
LogP2.04
Rot. Bonds

About CID 6552396

CID 6552396 (PubChem CID 6552396) has the molecular formula C12H16Br2O4 and a molecular weight of 384.06 g/mol.

Molecular Properties

Compound NameCID 6552396
PubChem CID6552396
Molecular FormulaC12H16Br2O4
Molecular Weight384.06 g/mol
Exact Mass381.94
IUPAC Name—
SMILESBr[C@@H]1C[C@@H]2[C@@H](C[C@@H](Br)C23OCCO3)C12OCCO2
InChIInChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10-/m1/s1
InChIKeyKTSSPGNMSGIYQK-ZYUZMQFOSA-N
XLogP2.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.06
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 6552396?
The IUPAC name of CID 6552396 (CID 6552396) is not available.
What is the SMILES notation for CID 6552396?
The canonical SMILES for CID 6552396 is Br[C@@H]1C[C@@H]2[C@@H](C[C@@H](Br)C23OCCO3)C12OCCO2.
What is the InChIKey of CID 6552396?
The InChIKey is KTSSPGNMSGIYQK-ZYUZMQFOSA-N. The full InChI is InChI=1S/C12H16Br2O4/c13-9-6-8-7(11(9)15-1-2-16-11)5-10(14)12(8)17-3-4-18-12/h7-10H,1-6H2/t7-,8-,9-,10-/m1/s1.
What are the key properties of CID 6552396?
CID 6552396 has a molecular weight of 384.06 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6552396 is sourced from PubChem (CID 6552396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).