CID 90443977

C7H8BO — CID 90443977

IUPAC—
SMILES[3H][B]C(C#CC#CC)OC
InChIInChI=1S/C7H8BO/c1-3-4-5-6-7(8)9-2/h7-8H,1-2H3/i8T
InChIKeyXDXLUOWWKIXZAY-WTRHXODISA-N
MW120.96 g/mol
LogP-0.11
Rot. Bonds2

About CID 90443977

CID 90443977 (PubChem CID 90443977) has the molecular formula C7H8BO and a molecular weight of 120.96 g/mol.

Molecular Properties

Compound NameCID 90443977
PubChem CID90443977
Molecular FormulaC7H8BO
Molecular Weight120.96 g/mol
Exact Mass121.08
IUPAC Name—
SMILES[3H][B]C(C#CC#CC)OC
InChIInChI=1S/C7H8BO/c1-3-4-5-6-7(8)9-2/h7-8H,1-2H3/i8T
InChIKeyXDXLUOWWKIXZAY-WTRHXODISA-N
XLogP-0.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.96
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 90443977?
The IUPAC name of CID 90443977 (CID 90443977) is not available.
What is the SMILES notation for CID 90443977?
The canonical SMILES for CID 90443977 is [3H][B]C(C#CC#CC)OC.
What is the InChIKey of CID 90443977?
The InChIKey is XDXLUOWWKIXZAY-WTRHXODISA-N. The full InChI is InChI=1S/C7H8BO/c1-3-4-5-6-7(8)9-2/h7-8H,1-2H3/i8T.
What are the key properties of CID 90443977?
CID 90443977 has a molecular weight of 120.96 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90443977 is sourced from PubChem (CID 90443977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).