3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile

C12H12N4O — CID 116944526

IUPAC3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile
SMILESN#CC1(C(N)c2ccc3nc[nH]c3c2)COC1
InChIInChI=1S/C12H12N4O/c13-4-12(5-17-6-12)11(14)8-1-2-9-10(3-8)16-7-15-9/h1-3,7,11H,5-6,14H2,(H,15,16)
InChIKeyZKGBFPZKESVWGK-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.10
Rot. Bonds2

About 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile

3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile (PubChem CID 116944526) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile
PubChem CID116944526
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile
SMILESN#CC1(C(N)c2ccc3nc[nH]c3c2)COC1
InChIInChI=1S/C12H12N4O/c13-4-12(5-17-6-12)11(14)8-1-2-9-10(3-8)16-7-15-9/h1-3,7,11H,5-6,14H2,(H,15,16)
InChIKeyZKGBFPZKESVWGK-UHFFFAOYSA-N
XLogP1.10
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3H-benzimidazol-5-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958693
3-(3H-benzimidazol-5-yl)oxetan-3-amine
CID 116872687
3-[amino-(2-oxo-1,3-dihydroindol-5-yl)methyl]oxetane-3-carbonitrile
CID 116944483
2-(3H-benzimidazol-5-yl)butanenitrile
CID 116964577
1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclopropane-1-carbonitrile
CID 116942996
2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 70374087
N-[amino(3H-benzimidazol-5-yl)methyl]hydroxylamine
CID 163537798
(2S)-2-amino-2-(3H-benzimidazol-5-yl)ethanol
CID 96741805
2-(3H-benzimidazol-5-yl)-2-(dimethylamino)acetonitrile
CID 116909829
2,3-diamino-3-(3H-benzimidazol-5-yl)propan-1-ol
CID 116942422
4-[amino(3H-benzimidazol-5-yl)methyl]cyclohexan-1-amine
CID 116937177
2-amino-1-[3-(3H-benzimidazol-5-yl)oxetan-3-yl]ethanol
CID 116874515

Frequently Asked Questions

What is the IUPAC name of 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile (CID 116944526) is 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile is N#CC1(C(N)c2ccc3nc[nH]c3c2)COC1.
What is the InChIKey of 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile?
The InChIKey is ZKGBFPZKESVWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c13-4-12(5-17-6-12)11(14)8-1-2-9-10(3-8)16-7-15-9/h1-3,7,11H,5-6,14H2,(H,15,16).
What are the key properties of 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile?
3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(3H-benzimidazol-5-yl)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 116944526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).