CID 173486938

C4H7BN2 — CID 173486938

IUPAC—
SMILES[B]N1NCCC1=C
InChIInChI=1S/C4H7BN2/c1-4-2-3-6-7(4)5/h6H,1-3H2
InChIKeyICWBDJVBRSPVDX-UHFFFAOYSA-N
MW93.93 g/mol
LogP-0.21
Rot. Bonds

About CID 173486938

CID 173486938 (PubChem CID 173486938) has the molecular formula C4H7BN2 and a molecular weight of 93.93 g/mol.

Molecular Properties

Compound NameCID 173486938
PubChem CID173486938
Molecular FormulaC4H7BN2
Molecular Weight93.93 g/mol
Exact Mass94.07
IUPAC Name—
SMILES[B]N1NCCC1=C
InChIInChI=1S/C4H7BN2/c1-4-2-3-6-7(4)5/h6H,1-3H2
InChIKeyICWBDJVBRSPVDX-UHFFFAOYSA-N
XLogP-0.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.93
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
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 173486938?
The IUPAC name of CID 173486938 (CID 173486938) is not available.
What is the SMILES notation for CID 173486938?
The canonical SMILES for CID 173486938 is [B]N1NCCC1=C.
What is the InChIKey of CID 173486938?
The InChIKey is ICWBDJVBRSPVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7BN2/c1-4-2-3-6-7(4)5/h6H,1-3H2.
What are the key properties of CID 173486938?
CID 173486938 has a molecular weight of 93.93 g/mol, XLogP of -0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173486938 is sourced from PubChem (CID 173486938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).