ethane;[4-(methylcarbamoyl)phenyl]boronic acid

C10H16BNO3 — CID 145286024

IUPACethane;[4-(methylcarbamoyl)phenyl]boronic acid
SMILESCC.CNC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H10BNO3.C2H6/c1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-2/h2-5,12-13H,1H3,(H,10,11);1-2H3
InChIKeyRTSNIGJMJWQKFA-UHFFFAOYSA-N
MW209.05 g/mol
LogP-0.25
Rot. Bonds2

About ethane;[4-(methylcarbamoyl)phenyl]boronic acid

ethane;[4-(methylcarbamoyl)phenyl]boronic acid (PubChem CID 145286024) has the molecular formula C10H16BNO3 and a molecular weight of 209.05 g/mol. Its IUPAC name is ethane;[4-(methylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Nameethane;[4-(methylcarbamoyl)phenyl]boronic acid
PubChem CID145286024
Molecular FormulaC10H16BNO3
Molecular Weight209.05 g/mol
Exact Mass209.12
IUPAC Nameethane;[4-(methylcarbamoyl)phenyl]boronic acid
SMILESCC.CNC(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H10BNO3.C2H6/c1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-2/h2-5,12-13H,1H3,(H,10,11);1-2H3
InChIKeyRTSNIGJMJWQKFA-UHFFFAOYSA-N
XLogP-0.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 5-0.25
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

4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid
CID 158856764
[4-(methylcarbamoyl)phenoxy]boronic acid
CID 139843165
ethane;4-ethynyl-N-methylbenzamide
CID 178156727
N-methylbenzamide
CID 11954
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
N,4-dimethylbenzamide;ethane;toluene
CID 143677670
ethane;N-methylbenzamide;2-methylpropane
CID 161462553
4-hydrazinyl-N-methylbenzamide
CID 20649402
4-ethynyl-N-methylbenzamide
CID 14596430
ethane;N-methyl-4-(2-oxopropyl)benzamide
CID 170580328
[4-[[(3R)-3,7-dimethyloctyl]carbamoyl]phenyl]boronic acid
CID 132554085
lithium;hydride;N-methylbenzamide
CID 173287348

Frequently Asked Questions

What is the IUPAC name of ethane;[4-(methylcarbamoyl)phenyl]boronic acid?
The IUPAC name of ethane;[4-(methylcarbamoyl)phenyl]boronic acid (CID 145286024) is ethane;[4-(methylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for ethane;[4-(methylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for ethane;[4-(methylcarbamoyl)phenyl]boronic acid is CC.CNC(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of ethane;[4-(methylcarbamoyl)phenyl]boronic acid?
The InChIKey is RTSNIGJMJWQKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO3.C2H6/c1-10-8(11)6-2-4-7(5-3-6)9(12)13;1-2/h2-5,12-13H,1H3,(H,10,11);1-2H3.
What are the key properties of ethane;[4-(methylcarbamoyl)phenyl]boronic acid?
ethane;[4-(methylcarbamoyl)phenyl]boronic acid has a molecular weight of 209.05 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-(methylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 145286024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).