CID 1215021

C12H16Br2O4 — CID 1215021

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+/m0/s1
InChIKeyKTSSPGNMSGIYQK-AATLWQCWSA-N
MW384.06 g/mol
LogP2.04
Rot. Bonds

About CID 1215021

CID 1215021 (PubChem CID 1215021) has the molecular formula C12H16Br2O4 and a molecular weight of 384.06 g/mol.

Molecular Properties

Compound NameCID 1215021
PubChem CID1215021
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+/m0/s1
InChIKeyKTSSPGNMSGIYQK-AATLWQCWSA-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 1215021?
The IUPAC name of CID 1215021 (CID 1215021) is not available.
What is the SMILES notation for CID 1215021?
The canonical SMILES for CID 1215021 is Br[C@@H]1C[C@H]2[C@H](C[C@H](Br)C23OCCO3)C12OCCO2.
What is the InChIKey of CID 1215021?
The InChIKey is KTSSPGNMSGIYQK-AATLWQCWSA-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+/m0/s1.
What are the key properties of CID 1215021?
CID 1215021 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 1215021 is sourced from PubChem (CID 1215021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).