CID 148897402

C7H10BN3O — CID 148897402

IUPAC—
SMILES[B]c1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C7H10BN3O/c1-4(2)11-3-5(8)6(9)10-7(11)12/h3-4H,1-2H3,(H2,9,10,12)
InChIKeyHBCRQTMTIKHLJQ-UHFFFAOYSA-N
MW162.99 g/mol
LogP-0.80
Rot. Bonds1

About CID 148897402

CID 148897402 (PubChem CID 148897402) has the molecular formula C7H10BN3O and a molecular weight of 162.99 g/mol.

Molecular Properties

Compound NameCID 148897402
PubChem CID148897402
Molecular FormulaC7H10BN3O
Molecular Weight162.99 g/mol
Exact Mass163.09
IUPAC Name—
SMILES[B]c1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C7H10BN3O/c1-4(2)11-3-5(8)6(9)10-7(11)12/h3-4H,1-2H3,(H2,9,10,12)
InChIKeyHBCRQTMTIKHLJQ-UHFFFAOYSA-N
XLogP-0.80
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.99
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 148897402?
The IUPAC name of CID 148897402 (CID 148897402) is not available.
What is the SMILES notation for CID 148897402?
The canonical SMILES for CID 148897402 is [B]c1cn(C(C)C)c(=O)nc1N.
What is the InChIKey of CID 148897402?
The InChIKey is HBCRQTMTIKHLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BN3O/c1-4(2)11-3-5(8)6(9)10-7(11)12/h3-4H,1-2H3,(H2,9,10,12).
What are the key properties of CID 148897402?
CID 148897402 has a molecular weight of 162.99 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148897402 is sourced from PubChem (CID 148897402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).