CID 23404927

C7H8BN3O — CID 23404927

IUPAC—
SMILES[B]C(=O)N(C)c1ncc(C)cn1
InChIInChI=1S/C7H8BN3O/c1-5-3-9-7(10-4-5)11(2)6(8)12/h3-4H,1-2H3
InChIKeyDERMPIRWPXLSOT-UHFFFAOYSA-N
MW160.97 g/mol
LogP0.51
Rot. Bonds1

About CID 23404927

CID 23404927 (PubChem CID 23404927) has the molecular formula C7H8BN3O and a molecular weight of 160.97 g/mol.

Molecular Properties

Compound NameCID 23404927
PubChem CID23404927
Molecular FormulaC7H8BN3O
Molecular Weight160.97 g/mol
Exact Mass161.08
IUPAC Name—
SMILES[B]C(=O)N(C)c1ncc(C)cn1
InChIInChI=1S/C7H8BN3O/c1-5-3-9-7(10-4-5)11(2)6(8)12/h3-4H,1-2H3
InChIKeyDERMPIRWPXLSOT-UHFFFAOYSA-N
XLogP0.51
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 23404927?
The IUPAC name of CID 23404927 (CID 23404927) is not available.
What is the SMILES notation for CID 23404927?
The canonical SMILES for CID 23404927 is [B]C(=O)N(C)c1ncc(C)cn1.
What is the InChIKey of CID 23404927?
The InChIKey is DERMPIRWPXLSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BN3O/c1-5-3-9-7(10-4-5)11(2)6(8)12/h3-4H,1-2H3.
What are the key properties of CID 23404927?
CID 23404927 has a molecular weight of 160.97 g/mol, XLogP of 0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23404927 is sourced from PubChem (CID 23404927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).