CID 54116978

C7H12BN3O — CID 54116978

IUPAC—
SMILES[B]C1CC(CC)C(CN=[N+]=[N-])O1
InChIInChI=1S/C7H12BN3O/c1-2-5-3-7(8)12-6(5)4-10-11-9/h5-7H,2-4H2,1H3
InChIKeyPXEDFYZIBGQWGZ-UHFFFAOYSA-N
MW165.00 g/mol
LogP1.61
Rot. Bonds3

About CID 54116978

CID 54116978 (PubChem CID 54116978) has the molecular formula C7H12BN3O and a molecular weight of 165.00 g/mol.

Molecular Properties

Compound NameCID 54116978
PubChem CID54116978
Molecular FormulaC7H12BN3O
Molecular Weight165.00 g/mol
Exact Mass165.11
IUPAC Name—
SMILES[B]C1CC(CC)C(CN=[N+]=[N-])O1
InChIInChI=1S/C7H12BN3O/c1-2-5-3-7(8)12-6(5)4-10-11-9/h5-7H,2-4H2,1H3
InChIKeyPXEDFYZIBGQWGZ-UHFFFAOYSA-N
XLogP1.61
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.00
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 54116978?
The IUPAC name of CID 54116978 (CID 54116978) is not available.
What is the SMILES notation for CID 54116978?
The canonical SMILES for CID 54116978 is [B]C1CC(CC)C(CN=[N+]=[N-])O1.
What is the InChIKey of CID 54116978?
The InChIKey is PXEDFYZIBGQWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN3O/c1-2-5-3-7(8)12-6(5)4-10-11-9/h5-7H,2-4H2,1H3.
What are the key properties of CID 54116978?
CID 54116978 has a molecular weight of 165.00 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54116978 is sourced from PubChem (CID 54116978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).