4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid

C16H22B2N2O7 — CID 158856764

IUPAC4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid
SMILESCN.CNC(=O)c1ccc(B(O)O)cc1.O=C(O)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H10BNO3.C7H7BO4.CH5N/c1-10-8(11)6-2-4-7(5-3-6)9(12)13;9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h2-5,12-13H,1H3,(H,10,11);1-4,11-12H,(H,9,10);2H2,1H3
InChIKeyJADPGPOTWDJZFF-UHFFFAOYSA-N
MW375.98 g/mol
LogP-2.63
Rot. Bonds4

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

4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid (PubChem CID 158856764) has the molecular formula C16H22B2N2O7 and a molecular weight of 375.98 g/mol. Its IUPAC name is 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid
PubChem CID158856764
Molecular FormulaC16H22B2N2O7
Molecular Weight375.98 g/mol
Exact Mass376.16
IUPAC Name4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid
SMILESCN.CNC(=O)c1ccc(B(O)O)cc1.O=C(O)c1ccc(B(O)O)cc1
InChIInChI=1S/C8H10BNO3.C7H7BO4.CH5N/c1-10-8(11)6-2-4-7(5-3-6)9(12)13;9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h2-5,12-13H,1H3,(H,10,11);1-4,11-12H,(H,9,10);2H2,1H3
InChIKeyJADPGPOTWDJZFF-UHFFFAOYSA-N
XLogP-2.63
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.98
LogP ≤ 5-2.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;[4-(methylcarbamoyl)phenyl]boronic acid
CID 145286024
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
benzoic acid;(4-methylphenyl)boronic acid
CID 159146186
4-[amino(hydroxy)boranyl]benzoic acid
CID 175984259
N-methylbenzamide
CID 11954
4-(1,2-dimethylimidazol-4-yl)benzoic acid;4-(1,2-dimethylimidazol-4-yl)-N-methylbenzamide;methanamine;hydrochloride
CID 159792931
methanamine;bis(N-methylbenzamide);1-phenylethanone
CID 161091192
4-hydrazinyl-N-methylbenzamide
CID 20649402
[4-(methylcarbamoyl)phenoxy]boronic acid
CID 139843165
N-methylbenzamide;molecular hydrogen
CID 142972595
lithium;hydride;N-methylbenzamide
CID 173287348
4-(4-aminophenyl)-N-methylbenzamide
CID 91665695

Frequently Asked Questions

What is the IUPAC name of 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid?
The IUPAC name of 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid (CID 158856764) is 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid is CN.CNC(=O)c1ccc(B(O)O)cc1.O=C(O)c1ccc(B(O)O)cc1.
What is the InChIKey of 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid?
The InChIKey is JADPGPOTWDJZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BNO3.C7H7BO4.CH5N/c1-10-8(11)6-2-4-7(5-3-6)9(12)13;9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h2-5,12-13H,1H3,(H,10,11);1-4,11-12H,(H,9,10);2H2,1H3.
What are the key properties of 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid?
4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid has a molecular weight of 375.98 g/mol, XLogP of -2.63, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-boronobenzoic acid;methanamine;[4-(methylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 158856764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).