CID 174005801

C8H7BN4 — CID 174005801

IUPAC—
SMILES[B]n1nc(-c2ccccn2)cc1N
InChIInChI=1S/C8H7BN4/c9-13-8(10)5-7(12-13)6-3-1-2-4-11-6/h1-5H,10H2
InChIKeySDQLDVBSXGELAH-UHFFFAOYSA-N
MW169.98 g/mol
LogP0.46
Rot. Bonds1

About CID 174005801

CID 174005801 (PubChem CID 174005801) has the molecular formula C8H7BN4 and a molecular weight of 169.98 g/mol.

Molecular Properties

Compound NameCID 174005801
PubChem CID174005801
Molecular FormulaC8H7BN4
Molecular Weight169.98 g/mol
Exact Mass170.08
IUPAC Name—
SMILES[B]n1nc(-c2ccccn2)cc1N
InChIInChI=1S/C8H7BN4/c9-13-8(10)5-7(12-13)6-3-1-2-4-11-6/h1-5H,10H2
InChIKeySDQLDVBSXGELAH-UHFFFAOYSA-N
XLogP0.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.98
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nickel;tris(2-pyridin-2-ylpyridine)
CID 76737267
bis(2-pyridin-2-ylpyridine);ruthenium
CID 87118114
tris(2-pyridin-2-ylpyridine);ruthenium
CID 6100643
2-pyridin-2-ylpyridine;ruthenium(2+)
CID 140596360
2-pyridin-2-ylpyridine;hydroiodide
CID 172833113
2-pyridin-2-ylpyridine;rhenium;tetrachloride
CID 52939847
2-pyridin-2-ylpyridine;dihydroiodide
CID 173445353
2-pyridin-2-ylpyridin-4-amine
CID 1236680
disodium;hydride;2-pyridin-2-ylpyridine
CID 174959125
pyrrolo[3,2-b]azepine
CID 66934182
iridium;2-pyridin-2-ylpyridine;ruthenium
CID 174707743
2-methyl-4-(5-methyl-3-pyridin-2-ylpyrazol-1-yl)butan-2-amine
CID 141089095

Frequently Asked Questions

What is the IUPAC name of CID 174005801?
The IUPAC name of CID 174005801 (CID 174005801) is not available.
What is the SMILES notation for CID 174005801?
The canonical SMILES for CID 174005801 is [B]n1nc(-c2ccccn2)cc1N.
What is the InChIKey of CID 174005801?
The InChIKey is SDQLDVBSXGELAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BN4/c9-13-8(10)5-7(12-13)6-3-1-2-4-11-6/h1-5H,10H2.
What are the key properties of CID 174005801?
CID 174005801 has a molecular weight of 169.98 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174005801 is sourced from PubChem (CID 174005801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).