CID 59556459

C8H15BN5 — CID 59556459

IUPAC—
SMILESC[B]N1CCCC(n2nnc(C)n2)C1
InChIInChI=1S/C8H15BN5/c1-7-10-12-14(11-7)8-4-3-5-13(6-8)9-2/h8H,3-6H2,1-2H3
InChIKeyBNNMHUHNONRMGH-UHFFFAOYSA-N
MW192.05 g/mol
LogP0.29
Rot. Bonds2

About CID 59556459

CID 59556459 (PubChem CID 59556459) has the molecular formula C8H15BN5 and a molecular weight of 192.05 g/mol.

Molecular Properties

Compound NameCID 59556459
PubChem CID59556459
Molecular FormulaC8H15BN5
Molecular Weight192.05 g/mol
Exact Mass192.14
IUPAC Name—
SMILESC[B]N1CCCC(n2nnc(C)n2)C1
InChIInChI=1S/C8H15BN5/c1-7-10-12-14(11-7)8-4-3-5-13(6-8)9-2/h8H,3-6H2,1-2H3
InChIKeyBNNMHUHNONRMGH-UHFFFAOYSA-N
XLogP0.29
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.05
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 59556459?
The IUPAC name of CID 59556459 (CID 59556459) is not available.
What is the SMILES notation for CID 59556459?
The canonical SMILES for CID 59556459 is C[B]N1CCCC(n2nnc(C)n2)C1.
What is the InChIKey of CID 59556459?
The InChIKey is BNNMHUHNONRMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BN5/c1-7-10-12-14(11-7)8-4-3-5-13(6-8)9-2/h8H,3-6H2,1-2H3.
What are the key properties of CID 59556459?
CID 59556459 has a molecular weight of 192.05 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59556459 is sourced from PubChem (CID 59556459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).