(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid

C8H8BN3O3 — CID 140900900

IUPAC(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid
SMILESNC(=O)c1nc2c(B(O)O)cccc2[nH]1
InChIInChI=1S/C8H8BN3O3/c10-7(13)8-11-5-3-1-2-4(9(14)15)6(5)12-8/h1-3,14-15H,(H2,10,13)(H,11,12)
InChIKeyDELDHVUQXLRELG-UHFFFAOYSA-N
MW204.98 g/mol
LogP-1.66
Rot. Bonds2

About (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid

(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid (PubChem CID 140900900) has the molecular formula C8H8BN3O3 and a molecular weight of 204.98 g/mol. Its IUPAC name is (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid.

Molecular Properties

Compound Name(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid
PubChem CID140900900
Molecular FormulaC8H8BN3O3
Molecular Weight204.98 g/mol
Exact Mass205.07
IUPAC Name(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid
SMILESNC(=O)c1nc2c(B(O)O)cccc2[nH]1
InChIInChI=1S/C8H8BN3O3/c10-7(13)8-11-5-3-1-2-4(9(14)15)6(5)12-8/h1-3,14-15H,(H2,10,13)(H,11,12)
InChIKeyDELDHVUQXLRELG-UHFFFAOYSA-N
XLogP-1.66
TPSA112.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.98
LogP ≤ 5-1.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid?
The IUPAC name of (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid (CID 140900900) is (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid.
What is the SMILES notation for (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid?
The canonical SMILES for (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid is NC(=O)c1nc2c(B(O)O)cccc2[nH]1.
What is the InChIKey of (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid?
The InChIKey is DELDHVUQXLRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BN3O3/c10-7(13)8-11-5-3-1-2-4(9(14)15)6(5)12-8/h1-3,14-15H,(H2,10,13)(H,11,12).
What are the key properties of (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid?
(2-carbamoyl-1H-benzimidazol-4-yl)boronic acid has a molecular weight of 204.98 g/mol, XLogP of -1.66, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-1H-benzimidazol-4-yl)boronic acid is sourced from PubChem (CID 140900900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).