CID 58987178

C5H8BNO — CID 58987178

IUPAC—
SMILES[B]C(=C)C(=O)N(C)C
InChIInChI=1S/C5H8BNO/c1-4(6)5(8)7(2)3/h1H2,2-3H3
InChIKeyFYCWOFGPKBIGKK-UHFFFAOYSA-N
MW108.94 g/mol
LogP-0.24
Rot. Bonds1

About CID 58987178

CID 58987178 (PubChem CID 58987178) has the molecular formula C5H8BNO and a molecular weight of 108.94 g/mol.

Molecular Properties

Compound NameCID 58987178
PubChem CID58987178
Molecular FormulaC5H8BNO
Molecular Weight108.94 g/mol
Exact Mass109.07
IUPAC Name—
SMILES[B]C(=C)C(=O)N(C)C
InChIInChI=1S/C5H8BNO/c1-4(6)5(8)7(2)3/h1H2,2-3H3
InChIKeyFYCWOFGPKBIGKK-UHFFFAOYSA-N
XLogP-0.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.94
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58987178?
The IUPAC name of CID 58987178 (CID 58987178) is not available.
What is the SMILES notation for CID 58987178?
The canonical SMILES for CID 58987178 is [B]C(=C)C(=O)N(C)C.
What is the InChIKey of CID 58987178?
The InChIKey is FYCWOFGPKBIGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BNO/c1-4(6)5(8)7(2)3/h1H2,2-3H3.
What are the key properties of CID 58987178?
CID 58987178 has a molecular weight of 108.94 g/mol, XLogP of -0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58987178 is sourced from PubChem (CID 58987178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).