CID 142388137

C9H8BN3 — CID 142388137

IUPAC—
SMILES[B]c1ccc2c(NN)cccc2n1
InChIInChI=1S/C9H8BN3/c10-9-5-4-6-7(12-9)2-1-3-8(6)13-11/h1-5,13H,11H2
InChIKeyBDDNIBJRAYWQTQ-UHFFFAOYSA-N
MW169.00 g/mol
LogP0.31
Rot. Bonds1

About CID 142388137

CID 142388137 (PubChem CID 142388137) has the molecular formula C9H8BN3 and a molecular weight of 169.00 g/mol.

Molecular Properties

Compound NameCID 142388137
PubChem CID142388137
Molecular FormulaC9H8BN3
Molecular Weight169.00 g/mol
Exact Mass169.08
IUPAC Name—
SMILES[B]c1ccc2c(NN)cccc2n1
InChIInChI=1S/C9H8BN3/c10-9-5-4-6-7(12-9)2-1-3-8(6)13-11/h1-5,13H,11H2
InChIKeyBDDNIBJRAYWQTQ-UHFFFAOYSA-N
XLogP0.31
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.00
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 142388137?
The IUPAC name of CID 142388137 (CID 142388137) is not available.
What is the SMILES notation for CID 142388137?
The canonical SMILES for CID 142388137 is [B]c1ccc2c(NN)cccc2n1.
What is the InChIKey of CID 142388137?
The InChIKey is BDDNIBJRAYWQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BN3/c10-9-5-4-6-7(12-9)2-1-3-8(6)13-11/h1-5,13H,11H2.
What are the key properties of CID 142388137?
CID 142388137 has a molecular weight of 169.00 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142388137 is sourced from PubChem (CID 142388137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).