CID 136879583

C8H14BN4- — CID 136879583

IUPAC—
SMILESCN1C=CN([B-]N2C=CN(C)C2)C1
InChIInChI=1S/C8H14BN4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-6H,7-8H2,1-2H3/q-1
InChIKeyZZSSKJOVNBCNSN-UHFFFAOYSA-N
MW177.04 g/mol
LogP-0.13
Rot. Bonds2

About CID 136879583

CID 136879583 (PubChem CID 136879583) has the molecular formula C8H14BN4- and a molecular weight of 177.04 g/mol.

Molecular Properties

Compound NameCID 136879583
PubChem CID136879583
Molecular FormulaC8H14BN4-
Molecular Weight177.04 g/mol
Exact Mass177.13
IUPAC Name—
SMILESCN1C=CN([B-]N2C=CN(C)C2)C1
InChIInChI=1S/C8H14BN4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-6H,7-8H2,1-2H3/q-1
InChIKeyZZSSKJOVNBCNSN-UHFFFAOYSA-N
XLogP-0.13
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.04
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2H-imidazole hexafluorophosphate
CID 158907533
3-methyl-2H-imidazol-1-amine;hydrobromide
CID 175511676
1-methyl-3-[4-(3-methyl-2H-imidazol-1-yl)phenyl]-2H-imidazole
CID 102428544
ethane;1-methyl-3-[(3-methyl-2H-imidazol-1-yl)methyl]-2H-imidazole
CID 162283756
1,3-dimethyl-2H-imidazole;ethane-1,1-diol;rhodium(2+);diiodide
CID 171376624
dimethyl carbonate;1,3-dimethyl-2H-imidazole
CID 175750899
1,3-dimethyl-2H-imidazole;methyl dihydrogen phosphite
CID 175432447
(3-methyl-2H-imidazol-1-yl)methanamine
CID 67991227
(3-methyl-2H-imidazol-1-yl)methanol;hydrochloride
CID 175484301
azane;1-methyl-3-prop-2-enyl-2H-imidazole
CID 175373191
1-ethyl-3-methyl-2H-imidazole formate
CID 162292973
3-methyl-2H-imidazole-1-carboxylic acid
CID 154232993

Frequently Asked Questions

What is the IUPAC name of CID 136879583?
The IUPAC name of CID 136879583 (CID 136879583) is not available.
What is the SMILES notation for CID 136879583?
The canonical SMILES for CID 136879583 is CN1C=CN([B-]N2C=CN(C)C2)C1.
What is the InChIKey of CID 136879583?
The InChIKey is ZZSSKJOVNBCNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BN4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-6H,7-8H2,1-2H3/q-1.
What are the key properties of CID 136879583?
CID 136879583 has a molecular weight of 177.04 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136879583 is sourced from PubChem (CID 136879583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).