CID 58719682

C8H8BN3 — CID 58719682

IUPAC—
SMILES[B]c1cc2[nH]cnc2c(C)c1N
InChIInChI=1S/C8H8BN3/c1-4-7(10)5(9)2-6-8(4)12-3-11-6/h2-3H,10H2,1H3,(H,11,12)
InChIKeyRLPHJCSVBUSQSW-UHFFFAOYSA-N
MW156.98 g/mol
LogP0.25
Rot. Bonds

About CID 58719682

CID 58719682 (PubChem CID 58719682) has the molecular formula C8H8BN3 and a molecular weight of 156.98 g/mol.

Molecular Properties

Compound NameCID 58719682
PubChem CID58719682
Molecular FormulaC8H8BN3
Molecular Weight156.98 g/mol
Exact Mass157.08
IUPAC Name—
SMILES[B]c1cc2[nH]cnc2c(C)c1N
InChIInChI=1S/C8H8BN3/c1-4-7(10)5(9)2-6-8(4)12-3-11-6/h2-3H,10H2,1H3,(H,11,12)
InChIKeyRLPHJCSVBUSQSW-UHFFFAOYSA-N
XLogP0.25
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.98
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58719682?
The IUPAC name of CID 58719682 (CID 58719682) is not available.
What is the SMILES notation for CID 58719682?
The canonical SMILES for CID 58719682 is [B]c1cc2[nH]cnc2c(C)c1N.
What is the InChIKey of CID 58719682?
The InChIKey is RLPHJCSVBUSQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BN3/c1-4-7(10)5(9)2-6-8(4)12-3-11-6/h2-3H,10H2,1H3,(H,11,12).
What are the key properties of CID 58719682?
CID 58719682 has a molecular weight of 156.98 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58719682 is sourced from PubChem (CID 58719682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).