CID 173483757

C3H5BN2 — CID 173483757

IUPAC—
SMILES[B]N=CC=CN
InChIInChI=1S/C3H5BN2/c4-6-3-1-2-5/h1-3H,5H2
InChIKeyTVRBWPBZQPDLAZ-UHFFFAOYSA-N
MW79.90 g/mol
LogP-0.39
Rot. Bonds1

About CID 173483757

CID 173483757 (PubChem CID 173483757) has the molecular formula C3H5BN2 and a molecular weight of 79.90 g/mol.

Molecular Properties

Compound NameCID 173483757
PubChem CID173483757
Molecular FormulaC3H5BN2
Molecular Weight79.90 g/mol
Exact Mass80.05
IUPAC Name—
SMILES[B]N=CC=CN
InChIInChI=1S/C3H5BN2/c4-6-3-1-2-5/h1-3H,5H2
InChIKeyTVRBWPBZQPDLAZ-UHFFFAOYSA-N
XLogP-0.39
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.90
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173483757?
The IUPAC name of CID 173483757 (CID 173483757) is not available.
What is the SMILES notation for CID 173483757?
The canonical SMILES for CID 173483757 is [B]N=CC=CN.
What is the InChIKey of CID 173483757?
The InChIKey is TVRBWPBZQPDLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BN2/c4-6-3-1-2-5/h1-3H,5H2.
What are the key properties of CID 173483757?
CID 173483757 has a molecular weight of 79.90 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173483757 is sourced from PubChem (CID 173483757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).