5H-imidazo[4,5-d][1,3,2]diazaborinine

C4H3BN4 — CID 175774602

IUPAC5H-imidazo[4,5-d][1,3,2]diazaborinine
SMILESb1ncc2[nH]cnc2n1
InChIInChI=1S/C4H3BN4/c1-3-4(7-2-6-3)9-5-8-1/h1-2H,(H,6,7,9)
InChIKeyKDZVMCQZMCMUCJ-UHFFFAOYSA-N
MW117.91 g/mol
LogP-0.31
Rot. Bonds

About 5H-imidazo[4,5-d][1,3,2]diazaborinine

5H-imidazo[4,5-d][1,3,2]diazaborinine (PubChem CID 175774602) has the molecular formula C4H3BN4 and a molecular weight of 117.91 g/mol. Its IUPAC name is 5H-imidazo[4,5-d][1,3,2]diazaborinine.

Molecular Properties

Compound Name5H-imidazo[4,5-d][1,3,2]diazaborinine
PubChem CID175774602
Molecular FormulaC4H3BN4
Molecular Weight117.91 g/mol
Exact Mass118.05
IUPAC Name5H-imidazo[4,5-d][1,3,2]diazaborinine
SMILESb1ncc2[nH]cnc2n1
InChIInChI=1S/C4H3BN4/c1-3-4(7-2-6-3)9-5-8-1/h1-2H,(H,6,7,9)
InChIKeyKDZVMCQZMCMUCJ-UHFFFAOYSA-N
XLogP-0.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.91
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 141012213
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CID 172776309
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7H-purine thiocyanate
CID 19026223
dihydroxy(oxo)phosphanium;7H-purine
CID 23509246
gold;7H-purine;pyrimidine
CID 160695672
7H-purine;trihydroxy(sulfanylidene)-λ5-phosphane
CID 23072308
ethanol;7H-purine
CID 134205486
7H-purine;pyridazine
CID 159359816
7H-purine-2-carbonitrile;hydrochloride
CID 162321507
7H-purine-2-carboxylic acid;hydrochloride
CID 162322232
7H-purine-2-sulfonamide
CID 3276405

Frequently Asked Questions

What is the IUPAC name of 5H-imidazo[4,5-d][1,3,2]diazaborinine?
The IUPAC name of 5H-imidazo[4,5-d][1,3,2]diazaborinine (CID 175774602) is 5H-imidazo[4,5-d][1,3,2]diazaborinine.
What is the SMILES notation for 5H-imidazo[4,5-d][1,3,2]diazaborinine?
The canonical SMILES for 5H-imidazo[4,5-d][1,3,2]diazaborinine is b1ncc2[nH]cnc2n1.
What is the InChIKey of 5H-imidazo[4,5-d][1,3,2]diazaborinine?
The InChIKey is KDZVMCQZMCMUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BN4/c1-3-4(7-2-6-3)9-5-8-1/h1-2H,(H,6,7,9).
What are the key properties of 5H-imidazo[4,5-d][1,3,2]diazaborinine?
5H-imidazo[4,5-d][1,3,2]diazaborinine has a molecular weight of 117.91 g/mol, XLogP of -0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-imidazo[4,5-d][1,3,2]diazaborinine is sourced from PubChem (CID 175774602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).