CID 175936956

C5H5BN3 — CID 175936956

IUPAC—
SMILES[B]1C=Cn2ccnc2N1
InChIInChI=1S/C5H5BN3/c1-3-9-4-2-7-5(9)8-6-1/h1-4H,(H,7,8)
InChIKeyORTJGHQZMBFMAG-UHFFFAOYSA-N
MW117.93 g/mol
LogP0.36
Rot. Bonds

About CID 175936956

CID 175936956 (PubChem CID 175936956) has the molecular formula C5H5BN3 and a molecular weight of 117.93 g/mol.

Molecular Properties

Compound NameCID 175936956
PubChem CID175936956
Molecular FormulaC5H5BN3
Molecular Weight117.93 g/mol
Exact Mass118.06
IUPAC Name—
SMILES[B]1C=Cn2ccnc2N1
InChIInChI=1S/C5H5BN3/c1-3-9-4-2-7-5(9)8-6-1/h1-4H,(H,7,8)
InChIKeyORTJGHQZMBFMAG-UHFFFAOYSA-N
XLogP0.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.93
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methylimidazole
CID 1390
1-Vinylimidazole
CID 66171
1,3-Dimethylimidazolium Iodide
CID 20334
1-Ethyl-1H-imidazole
CID 81540
1-Methyl-1H-imidazol-2-amine
CID 566321
3-Methyl-1-vinylimidazolium chloride
CID 22138212
(1-methyl-1H-imidazol-2-yl)methanamine
CID 533842
N-Cyanoimidazole
CID 2735857
(1-Imidazolyl)acetonitrile
CID 11804695
1-Ethenyl-3-methylimidazol-3-ium
CID 163648
2-Iodo-1-methyl-1H-imidazole
CID 335835
2-(1H-imidazol-1-yl)ethanamine
CID 430667

Frequently Asked Questions

What is the IUPAC name of CID 175936956?
The IUPAC name of CID 175936956 (CID 175936956) is not available.
What is the SMILES notation for CID 175936956?
The canonical SMILES for CID 175936956 is [B]1C=Cn2ccnc2N1.
What is the InChIKey of CID 175936956?
The InChIKey is ORTJGHQZMBFMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BN3/c1-3-9-4-2-7-5(9)8-6-1/h1-4H,(H,7,8).
What are the key properties of CID 175936956?
CID 175936956 has a molecular weight of 117.93 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175936956 is sourced from PubChem (CID 175936956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).