CID 140577138

C10H12BN4+ — CID 140577138

IUPAC—
SMILESC[n+]1ccncc1[B-]c1cncc[n+]1C
InChIInChI=1S/C10H12BN4/c1-14-5-3-12-7-9(14)11-10-8-13-4-6-15(10)2/h3-8H,1-2H3/q+1
InChIKeySDQWBTUCFXOLAW-UHFFFAOYSA-N
MW199.05 g/mol
LogP-2.22
Rot. Bonds2

About CID 140577138

CID 140577138 (PubChem CID 140577138) has the molecular formula C10H12BN4+ and a molecular weight of 199.05 g/mol.

Molecular Properties

Compound NameCID 140577138
PubChem CID140577138
Molecular FormulaC10H12BN4+
Molecular Weight199.05 g/mol
Exact Mass199.11
IUPAC Name—
SMILESC[n+]1ccncc1[B-]c1cncc[n+]1C
InChIInChI=1S/C10H12BN4/c1-14-5-3-12-7-9(14)11-10-8-13-4-6-15(10)2/h3-8H,1-2H3/q+1
InChIKeySDQWBTUCFXOLAW-UHFFFAOYSA-N
XLogP-2.22
TPSA33.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140577138?
The IUPAC name of CID 140577138 (CID 140577138) is not available.
What is the SMILES notation for CID 140577138?
The canonical SMILES for CID 140577138 is C[n+]1ccncc1[B-]c1cncc[n+]1C.
What is the InChIKey of CID 140577138?
The InChIKey is SDQWBTUCFXOLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BN4/c1-14-5-3-12-7-9(14)11-10-8-13-4-6-15(10)2/h3-8H,1-2H3/q+1.
What are the key properties of CID 140577138?
CID 140577138 has a molecular weight of 199.05 g/mol, XLogP of -2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140577138 is sourced from PubChem (CID 140577138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).