[4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen

C12H16BNO4 — CID 159533329

IUPAC[4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen
SMILESO=C(NCc1ccco1)c1ccc(B(O)O)cc1.[H][H].[H][H]
InChIInChI=1S/C12H12BNO4.2H2/c15-12(14-8-11-2-1-7-18-11)9-3-5-10(6-4-9)13(16)17;;/h1-7,16-17H,8H2,(H,14,15);2*1H
InChIKeyMDGWAGGYYFLVRP-UHFFFAOYSA-N
MW249.08 g/mol
LogP0.38
Rot. Bonds4

About [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen

[4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen (PubChem CID 159533329) has the molecular formula C12H16BNO4 and a molecular weight of 249.08 g/mol. Its IUPAC name is [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen.

Molecular Properties

Compound Name[4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen
PubChem CID159533329
Molecular FormulaC12H16BNO4
Molecular Weight249.08 g/mol
Exact Mass249.12
IUPAC Name[4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen
SMILESO=C(NCc1ccco1)c1ccc(B(O)O)cc1.[H][H].[H][H]
InChIInChI=1S/C12H12BNO4.2H2/c15-12(14-8-11-2-1-7-18-11)9-3-5-10(6-4-9)13(16)17;;/h1-7,16-17H,8H2,(H,14,15);2*1H
InChIKeyMDGWAGGYYFLVRP-UHFFFAOYSA-N
XLogP0.38
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.08
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 27649984
4-N-tert-butyl-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 48845379
4-(chloromethyl)-N-(furan-2-ylmethyl)benzamide
CID 43156226
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573
N-(furan-2-ylmethyl)-4-sulfamoylbenzamide
CID 10356308
N-[4-(furan-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 976453
N-(furan-2-ylmethyl)-4-(2-methoxyethoxy)benzamide
CID 15943207
N-(furan-2-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044221
4-N-(furan-2-ylmethyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045256
4-(benzenesulfonamido)-N-(furan-2-ylmethyl)benzamide
CID 2982615
4-[(1-amino-2-chloroethylidene)amino]-N-(furan-2-ylmethyl)benzamide
CID 169368032

Frequently Asked Questions

What is the IUPAC name of [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen?
The IUPAC name of [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen (CID 159533329) is [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen.
What is the SMILES notation for [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen?
The canonical SMILES for [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen is O=C(NCc1ccco1)c1ccc(B(O)O)cc1.[H][H].[H][H].
What is the InChIKey of [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen?
The InChIKey is MDGWAGGYYFLVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BNO4.2H2/c15-12(14-8-11-2-1-7-18-11)9-3-5-10(6-4-9)13(16)17;;/h1-7,16-17H,8H2,(H,14,15);2*1H.
What are the key properties of [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen?
[4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen has a molecular weight of 249.08 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-2-ylmethylcarbamoyl)phenyl]boronic acid;molecular hydrogen is sourced from PubChem (CID 159533329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).