CID 87540870

C8H7BO2 — CID 87540870

IUPAC—
SMILES[B]c1cc(C)cc(C=O)c1O
InChIInChI=1S/C8H7BO2/c1-5-2-6(4-10)8(11)7(9)3-5/h2-4,11H,1H3
InChIKeyNCMITNJWEBIOLF-UHFFFAOYSA-N
MW145.95 g/mol
LogP0.31
Rot. Bonds1

About CID 87540870

CID 87540870 (PubChem CID 87540870) has the molecular formula C8H7BO2 and a molecular weight of 145.95 g/mol.

Molecular Properties

Compound NameCID 87540870
PubChem CID87540870
Molecular FormulaC8H7BO2
Molecular Weight145.95 g/mol
Exact Mass146.05
IUPAC Name—
SMILES[B]c1cc(C)cc(C=O)c1O
InChIInChI=1S/C8H7BO2/c1-5-2-6(4-10)8(11)7(9)3-5/h2-4,11H,1H3
InChIKeyNCMITNJWEBIOLF-UHFFFAOYSA-N
XLogP0.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.95
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87540870?
The IUPAC name of CID 87540870 (CID 87540870) is not available.
What is the SMILES notation for CID 87540870?
The canonical SMILES for CID 87540870 is [B]c1cc(C)cc(C=O)c1O.
What is the InChIKey of CID 87540870?
The InChIKey is NCMITNJWEBIOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BO2/c1-5-2-6(4-10)8(11)7(9)3-5/h2-4,11H,1H3.
What are the key properties of CID 87540870?
CID 87540870 has a molecular weight of 145.95 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87540870 is sourced from PubChem (CID 87540870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).