[4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid

C17H14BN3O2 — CID 140707648

IUPAC[4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid
SMILESNc1nc2ccccc2n1-c1ccc(B(O)O)c2ccccc12
InChIInChI=1S/C17H14BN3O2/c19-17-20-14-7-3-4-8-16(14)21(17)15-10-9-13(18(22)23)11-5-1-2-6-12(11)15/h1-10,22-23H,(H2,19,20)
InChIKeyYYHXKLLGNYDFTF-UHFFFAOYSA-N
MW303.13 g/mol
LogP1.44
Rot. Bonds2

About [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid

[4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid (PubChem CID 140707648) has the molecular formula C17H14BN3O2 and a molecular weight of 303.13 g/mol. Its IUPAC name is [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid
PubChem CID140707648
Molecular FormulaC17H14BN3O2
Molecular Weight303.13 g/mol
Exact Mass303.12
IUPAC Name[4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid
SMILESNc1nc2ccccc2n1-c1ccc(B(O)O)c2ccccc12
InChIInChI=1S/C17H14BN3O2/c19-17-20-14-7-3-4-8-16(14)21(17)15-10-9-13(18(22)23)11-5-1-2-6-12(11)15/h1-10,22-23H,(H2,19,20)
InChIKeyYYHXKLLGNYDFTF-UHFFFAOYSA-N
XLogP1.44
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminobenzimidazol-1-yl)-4,6-dimethylphenol
CID 164618376
1-(2,5-dimethoxyphenyl)benzimidazol-2-amine
CID 43148885
1-(1H-indol-7-yl)benzimidazol-2-amine
CID 164628977
3-(2-aminobenzimidazol-1-yl)-4-methylbenzonitrile
CID 62104310
4-(2-aminobenzimidazol-1-yl)-3-chlorobenzonitrile
CID 107809094
2-amino-1-(2-methylphenyl)benzimidazol-5-ol
CID 84799586
5-chloro-1-naphthalen-1-ylbenzimidazol-2-amine
CID 43659401
1-(4-ethoxyphenyl)benzimidazol-2-amine
CID 43148828
9-(4-carbazol-9-ylnaphthalen-1-yl)carbazole
CID 154791880
1-methoxybenzimidazol-2-amine
CID 21390437
3-methyl-4-(2-methylbenzimidazol-1-yl)aniline
CID 82513326
5-methyl-1-(2-methylphenyl)benzimidazol-2-amine
CID 43661880

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid?
The IUPAC name of [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid (CID 140707648) is [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid.
What is the SMILES notation for [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid?
The canonical SMILES for [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid is Nc1nc2ccccc2n1-c1ccc(B(O)O)c2ccccc12.
What is the InChIKey of [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid?
The InChIKey is YYHXKLLGNYDFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BN3O2/c19-17-20-14-7-3-4-8-16(14)21(17)15-10-9-13(18(22)23)11-5-1-2-6-12(11)15/h1-10,22-23H,(H2,19,20).
What are the key properties of [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid?
[4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid has a molecular weight of 303.13 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminobenzimidazol-1-yl)naphthalen-1-yl]boronic acid is sourced from PubChem (CID 140707648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).