CID 91182569

C3H4BNO — CID 91182569

IUPAC—
SMILES[B]C1=NCCO1
InChIInChI=1S/C3H4BNO/c4-3-5-1-2-6-3/h1-2H2
InChIKeyHYJYHQGYSKMAGG-UHFFFAOYSA-N
MW80.88 g/mol
LogP-0.46
Rot. Bonds

About CID 91182569

CID 91182569 (PubChem CID 91182569) has the molecular formula C3H4BNO and a molecular weight of 80.88 g/mol.

Molecular Properties

Compound NameCID 91182569
PubChem CID91182569
Molecular FormulaC3H4BNO
Molecular Weight80.88 g/mol
Exact Mass81.04
IUPAC Name—
SMILES[B]C1=NCCO1
InChIInChI=1S/C3H4BNO/c4-3-5-1-2-6-3/h1-2H2
InChIKeyHYJYHQGYSKMAGG-UHFFFAOYSA-N
XLogP-0.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50080.88
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91182569?
The IUPAC name of CID 91182569 (CID 91182569) is not available.
What is the SMILES notation for CID 91182569?
The canonical SMILES for CID 91182569 is [B]C1=NCCO1.
What is the InChIKey of CID 91182569?
The InChIKey is HYJYHQGYSKMAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BNO/c4-3-5-1-2-6-3/h1-2H2.
What are the key properties of CID 91182569?
CID 91182569 has a molecular weight of 80.88 g/mol, XLogP of -0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91182569 is sourced from PubChem (CID 91182569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).