CID 58036666

C10H10BN6 — CID 58036666

IUPAC—
SMILES[B]1N(c2cnccn2)CCN1c1cnccn1
InChIInChI=1S/C10H10BN6/c1-3-14-9(7-12-1)16-5-6-17(11-16)10-8-13-2-4-15-10/h1-4,7-8H,5-6H2
InChIKeyINXWKRFHGJPVBC-UHFFFAOYSA-N
MW225.04 g/mol
LogP0.13
Rot. Bonds2

About CID 58036666

CID 58036666 (PubChem CID 58036666) has the molecular formula C10H10BN6 and a molecular weight of 225.04 g/mol.

Molecular Properties

Compound NameCID 58036666
PubChem CID58036666
Molecular FormulaC10H10BN6
Molecular Weight225.04 g/mol
Exact Mass225.11
IUPAC Name—
SMILES[B]1N(c2cnccn2)CCN1c1cnccn1
InChIInChI=1S/C10H10BN6/c1-3-14-9(7-12-1)16-5-6-17(11-16)10-8-13-2-4-15-10/h1-4,7-8H,5-6H2
InChIKeyINXWKRFHGJPVBC-UHFFFAOYSA-N
XLogP0.13
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.04
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 58036666?
The IUPAC name of CID 58036666 (CID 58036666) is not available.
What is the SMILES notation for CID 58036666?
The canonical SMILES for CID 58036666 is [B]1N(c2cnccn2)CCN1c1cnccn1.
What is the InChIKey of CID 58036666?
The InChIKey is INXWKRFHGJPVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BN6/c1-3-14-9(7-12-1)16-5-6-17(11-16)10-8-13-2-4-15-10/h1-4,7-8H,5-6H2.
What are the key properties of CID 58036666?
CID 58036666 has a molecular weight of 225.04 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036666 is sourced from PubChem (CID 58036666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).