CID 158720944

C6H19BN3 — CID 158720944

IUPAC—
SMILESCC.CC.CN=C(N)N.[B]
InChIInChI=1S/C2H7N3.2C2H6.B/c1-5-2(3)4;2*1-2;/h1H3,(H4,3,4,5);2*1-2H3;
InChIKeyFWNPTIJFSQWWRE-UHFFFAOYSA-N
MW144.05 g/mol
LogP0.56
Rot. Bonds

About CID 158720944

CID 158720944 (PubChem CID 158720944) has the molecular formula C6H19BN3 and a molecular weight of 144.05 g/mol.

Molecular Properties

Compound NameCID 158720944
PubChem CID158720944
Molecular FormulaC6H19BN3
Molecular Weight144.05 g/mol
Exact Mass144.17
IUPAC Name—
SMILESCC.CC.CN=C(N)N.[B]
InChIInChI=1S/C2H7N3.2C2H6.B/c1-5-2(3)4;2*1-2;/h1H3,(H4,3,4,5);2*1-2H3;
InChIKeyFWNPTIJFSQWWRE-UHFFFAOYSA-N
XLogP0.56
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.05
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158720944?
The IUPAC name of CID 158720944 (CID 158720944) is not available.
What is the SMILES notation for CID 158720944?
The canonical SMILES for CID 158720944 is CC.CC.CN=C(N)N.[B].
What is the InChIKey of CID 158720944?
The InChIKey is FWNPTIJFSQWWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H7N3.2C2H6.B/c1-5-2(3)4;2*1-2;/h1H3,(H4,3,4,5);2*1-2H3;.
What are the key properties of CID 158720944?
CID 158720944 has a molecular weight of 144.05 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158720944 is sourced from PubChem (CID 158720944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).