[3-(carbamoylamino)phenyl]boronic acid

C7H9BN2O3 — CID 3021600

IUPAC[3-(carbamoylamino)phenyl]boronic acid
SMILESNC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C7H9BN2O3/c9-7(11)10-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H,(H3,9,10,11)
InChIKeyFDZYBPMGFTXHMK-UHFFFAOYSA-N
MW179.97 g/mol
LogP-1.14
Rot. Bonds2

About [3-(carbamoylamino)phenyl]boronic acid

[3-(carbamoylamino)phenyl]boronic acid (PubChem CID 3021600) has the molecular formula C7H9BN2O3 and a molecular weight of 179.97 g/mol. Its IUPAC name is [3-(carbamoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(carbamoylamino)phenyl]boronic acid
PubChem CID3021600
Molecular FormulaC7H9BN2O3
Molecular Weight179.97 g/mol
Exact Mass180.07
IUPAC Name[3-(carbamoylamino)phenyl]boronic acid
SMILESNC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C7H9BN2O3/c9-7(11)10-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H,(H3,9,10,11)
InChIKeyFDZYBPMGFTXHMK-UHFFFAOYSA-N
XLogP-1.14
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.97
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 [3-(carbamoylamino)phenyl]boronic acid?
The IUPAC name of [3-(carbamoylamino)phenyl]boronic acid (CID 3021600) is [3-(carbamoylamino)phenyl]boronic acid.
What is the SMILES notation for [3-(carbamoylamino)phenyl]boronic acid?
The canonical SMILES for [3-(carbamoylamino)phenyl]boronic acid is NC(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-(carbamoylamino)phenyl]boronic acid?
The InChIKey is FDZYBPMGFTXHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2O3/c9-7(11)10-6-3-1-2-5(4-6)8(12)13/h1-4,12-13H,(H3,9,10,11).
What are the key properties of [3-(carbamoylamino)phenyl]boronic acid?
[3-(carbamoylamino)phenyl]boronic acid has a molecular weight of 179.97 g/mol, XLogP of -1.14, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carbamoylamino)phenyl]boronic acid is sourced from PubChem (CID 3021600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).