CID 89164232

C7H14BN3O — CID 89164232

IUPAC—
SMILES[H]/N=C(\C)N(C)C(=O)NCCC[B]
InChIInChI=1S/C7H14BN3O/c1-6(9)11(2)7(12)10-5-3-4-8/h9H,3-5H2,1-2H3,(H,10,12)/b9-6+
InChIKeyWPXAWVWYSHDZOI-RMKNXTFCSA-N
MW167.02 g/mol
LogP0.60
Rot. Bonds3

About CID 89164232

CID 89164232 (PubChem CID 89164232) has the molecular formula C7H14BN3O and a molecular weight of 167.02 g/mol.

Molecular Properties

Compound NameCID 89164232
PubChem CID89164232
Molecular FormulaC7H14BN3O
Molecular Weight167.02 g/mol
Exact Mass167.12
IUPAC Name—
SMILES[H]/N=C(\C)N(C)C(=O)NCCC[B]
InChIInChI=1S/C7H14BN3O/c1-6(9)11(2)7(12)10-5-3-4-8/h9H,3-5H2,1-2H3,(H,10,12)/b9-6+
InChIKeyWPXAWVWYSHDZOI-RMKNXTFCSA-N
XLogP0.60
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.02
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 89164232?
The IUPAC name of CID 89164232 (CID 89164232) is not available.
What is the SMILES notation for CID 89164232?
The canonical SMILES for CID 89164232 is [H]/N=C(\C)N(C)C(=O)NCCC[B].
What is the InChIKey of CID 89164232?
The InChIKey is WPXAWVWYSHDZOI-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H14BN3O/c1-6(9)11(2)7(12)10-5-3-4-8/h9H,3-5H2,1-2H3,(H,10,12)/b9-6+.
What are the key properties of CID 89164232?
CID 89164232 has a molecular weight of 167.02 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89164232 is sourced from PubChem (CID 89164232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).