CID 173078297

CH2BN — CID 173078297

IUPAC—
SMILES[B]C#N.[H][H]
InChIInChI=1S/CBN.H2/c2-1-3;/h;1H
InChIKeyYEQITKVJZARNLW-UHFFFAOYSA-N
MW38.85 g/mol
LogP-0.12
Rot. Bonds

About CID 173078297

CID 173078297 (PubChem CID 173078297) has the molecular formula CH2BN and a molecular weight of 38.85 g/mol.

Molecular Properties

Compound NameCID 173078297
PubChem CID173078297
Molecular FormulaCH2BN
Molecular Weight38.85 g/mol
Exact Mass39.03
IUPAC Name—
SMILES[B]C#N.[H][H]
InChIInChI=1S/CBN.H2/c2-1-3;/h;1H
InChIKeyYEQITKVJZARNLW-UHFFFAOYSA-N
XLogP-0.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms3
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50038.85
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 173078297?
The IUPAC name of CID 173078297 (CID 173078297) is not available.
What is the SMILES notation for CID 173078297?
The canonical SMILES for CID 173078297 is [B]C#N.[H][H].
What is the InChIKey of CID 173078297?
The InChIKey is YEQITKVJZARNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/CBN.H2/c2-1-3;/h;1H.
What are the key properties of CID 173078297?
CID 173078297 has a molecular weight of 38.85 g/mol, XLogP of -0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173078297 is sourced from PubChem (CID 173078297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).