CID 89047034

C10H12BClO — CID 89047034

IUPAC—
SMILES[B]c1c(Cl)cccc1C(O)CCC
InChIInChI=1S/C10H12BClO/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h3,5-6,9,13H,2,4H2,1H3
InChIKeyRFKDFXCAFRYUIE-UHFFFAOYSA-N
MW194.47 g/mol
LogP1.97
Rot. Bonds3

About CID 89047034

CID 89047034 (PubChem CID 89047034) has the molecular formula C10H12BClO and a molecular weight of 194.47 g/mol.

Molecular Properties

Compound NameCID 89047034
PubChem CID89047034
Molecular FormulaC10H12BClO
Molecular Weight194.47 g/mol
Exact Mass194.07
IUPAC Name—
SMILES[B]c1c(Cl)cccc1C(O)CCC
InChIInChI=1S/C10H12BClO/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h3,5-6,9,13H,2,4H2,1H3
InChIKeyRFKDFXCAFRYUIE-UHFFFAOYSA-N
XLogP1.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 89047034?
The IUPAC name of CID 89047034 (CID 89047034) is not available.
What is the SMILES notation for CID 89047034?
The canonical SMILES for CID 89047034 is [B]c1c(Cl)cccc1C(O)CCC.
What is the InChIKey of CID 89047034?
The InChIKey is RFKDFXCAFRYUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BClO/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h3,5-6,9,13H,2,4H2,1H3.
What are the key properties of CID 89047034?
CID 89047034 has a molecular weight of 194.47 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89047034 is sourced from PubChem (CID 89047034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).