[2-(propylcarbamoyl)phenyl]boronic acid

C10H14BNO3 — CID 71302340

IUPAC[2-(propylcarbamoyl)phenyl]boronic acid
SMILESCCCNC(=O)c1ccccc1B(O)O
InChIInChI=1S/C10H14BNO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h3-6,14-15H,2,7H2,1H3,(H,12,13)
InChIKeyOTLBTFZMFIXGFC-UHFFFAOYSA-N
MW207.04 g/mol
LogP-0.49
Rot. Bonds4

About [2-(propylcarbamoyl)phenyl]boronic acid

[2-(propylcarbamoyl)phenyl]boronic acid (PubChem CID 71302340) has the molecular formula C10H14BNO3 and a molecular weight of 207.04 g/mol. Its IUPAC name is [2-(propylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(propylcarbamoyl)phenyl]boronic acid
PubChem CID71302340
Molecular FormulaC10H14BNO3
Molecular Weight207.04 g/mol
Exact Mass207.11
IUPAC Name[2-(propylcarbamoyl)phenyl]boronic acid
SMILESCCCNC(=O)c1ccccc1B(O)O
InChIInChI=1S/C10H14BNO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h3-6,14-15H,2,7H2,1H3,(H,12,13)
InChIKeyOTLBTFZMFIXGFC-UHFFFAOYSA-N
XLogP-0.49
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethylcarbamoyl)phenyl]boronic acid
CID 77231606
2-hydrazinyl-N-propylbenzamide
CID 62238054
2-(2-bromoethylamino)-N-propylbenzamide
CID 11066007
2-propoxy-N-propylbenzamide
CID 58831728
2-(propan-2-ylamino)-N-propylbenzamide
CID 63107529
N-[3-oxo-3-(propylamino)propyl]-2-(propylamino)benzamide
CID 62178281
2-fluoro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163327
2-(2-methylpropanoylamino)-N-propylbenzamide
CID 31287518
2-(difluoromethoxy)-N-propylbenzamide
CID 60654909
3-[[2-(propylamino)benzoyl]amino]propanoic acid
CID 63107977
[2-(propylcarbamoyl)phenyl] thiocyanate
CID 13349304
N-(3-hydroxypropyl)-2-(propylamino)benzamide
CID 55178627

Frequently Asked Questions

What is the IUPAC name of [2-(propylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [2-(propylcarbamoyl)phenyl]boronic acid (CID 71302340) is [2-(propylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [2-(propylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [2-(propylcarbamoyl)phenyl]boronic acid is CCCNC(=O)c1ccccc1B(O)O.
What is the InChIKey of [2-(propylcarbamoyl)phenyl]boronic acid?
The InChIKey is OTLBTFZMFIXGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO3/c1-2-7-12-10(13)8-5-3-4-6-9(8)11(14)15/h3-6,14-15H,2,7H2,1H3,(H,12,13).
What are the key properties of [2-(propylcarbamoyl)phenyl]boronic acid?
[2-(propylcarbamoyl)phenyl]boronic acid has a molecular weight of 207.04 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 71302340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).