CID 89471189

C10H12BClO5 — CID 89471189

IUPAC—
SMILES[B]C1O[C@H](C(C)O)C2OC(OC)OC12C#CCl
InChIInChI=1S/C10H12BClO5/c1-5(13)6-7-10(3-4-12,8(11)15-6)17-9(14-2)16-7/h5-9,13H,1-2H3/t5?,6-,7?,8?,9?,10?/m1/s1
InChIKeyWCYMTMCDRLXPNS-LOIYNPDDSA-N
MW258.47 g/mol
LogP-0.46
Rot. Bonds2

About CID 89471189

CID 89471189 (PubChem CID 89471189) has the molecular formula C10H12BClO5 and a molecular weight of 258.47 g/mol.

Molecular Properties

Compound NameCID 89471189
PubChem CID89471189
Molecular FormulaC10H12BClO5
Molecular Weight258.47 g/mol
Exact Mass258.05
IUPAC Name—
SMILES[B]C1O[C@H](C(C)O)C2OC(OC)OC12C#CCl
InChIInChI=1S/C10H12BClO5/c1-5(13)6-7-10(3-4-12,8(11)15-6)17-9(14-2)16-7/h5-9,13H,1-2H3/t5?,6-,7?,8?,9?,10?/m1/s1
InChIKeyWCYMTMCDRLXPNS-LOIYNPDDSA-N
XLogP-0.46
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89471189?
The IUPAC name of CID 89471189 (CID 89471189) is not available.
What is the SMILES notation for CID 89471189?
The canonical SMILES for CID 89471189 is [B]C1O[C@H](C(C)O)C2OC(OC)OC12C#CCl.
What is the InChIKey of CID 89471189?
The InChIKey is WCYMTMCDRLXPNS-LOIYNPDDSA-N. The full InChI is InChI=1S/C10H12BClO5/c1-5(13)6-7-10(3-4-12,8(11)15-6)17-9(14-2)16-7/h5-9,13H,1-2H3/t5?,6-,7?,8?,9?,10?/m1/s1.
What are the key properties of CID 89471189?
CID 89471189 has a molecular weight of 258.47 g/mol, XLogP of -0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89471189 is sourced from PubChem (CID 89471189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).