[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid

C11H14BNO3 — CID 129359426

IUPAC[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid
SMILESCc1cc(C(=O)NC2CC2)ccc1B(O)O
InChIInChI=1S/C11H14BNO3/c1-7-6-8(2-5-10(7)12(15)16)11(14)13-9-3-4-9/h2,5-6,9,15-16H,3-4H2,1H3,(H,13,14)
InChIKeyIUZIQDNNJBRXRL-UHFFFAOYSA-N
MW219.05 g/mol
LogP-0.43
Rot. Bonds3

About [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid

[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid (PubChem CID 129359426) has the molecular formula C11H14BNO3 and a molecular weight of 219.05 g/mol. Its IUPAC name is [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid
PubChem CID129359426
Molecular FormulaC11H14BNO3
Molecular Weight219.05 g/mol
Exact Mass219.11
IUPAC Name[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid
SMILESCc1cc(C(=O)NC2CC2)ccc1B(O)O
InChIInChI=1S/C11H14BNO3/c1-7-6-8(2-5-10(7)12(15)16)11(14)13-9-3-4-9/h2,5-6,9,15-16H,3-4H2,1H3,(H,13,14)
InChIKeyIUZIQDNNJBRXRL-UHFFFAOYSA-N
XLogP-0.43
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.05
LogP ≤ 5-0.43
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-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid
CID 140735009
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
N-cyclobutyl-3,4-dimethylbenzamide;ethane
CID 142916267
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
4-amino-N-cyclohexyl-3-methylbenzamide
CID 16773559
4-bromo-N-cyclopentyl-3-methylbenzamide
CID 46738751
N-cyclohexyl-4-hydroxy-3-methylbenzamide
CID 113355938
4-amino-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373277
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
N-(1-ethylpiperidin-4-yl)-3,4-dimethylbenzamide
CID 17249701
N-(4-aminocyclohexyl)-3-hydroxy-4-methylbenzamide
CID 43653129
N-cyclopentyl-4-(cyclopropylcarbamoylamino)-3-methylbenzamide
CID 48645772

Frequently Asked Questions

What is the IUPAC name of [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid?
The IUPAC name of [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid (CID 129359426) is [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid?
The canonical SMILES for [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid is Cc1cc(C(=O)NC2CC2)ccc1B(O)O.
What is the InChIKey of [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid?
The InChIKey is IUZIQDNNJBRXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO3/c1-7-6-8(2-5-10(7)12(15)16)11(14)13-9-3-4-9/h2,5-6,9,15-16H,3-4H2,1H3,(H,13,14).
What are the key properties of [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid?
[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid has a molecular weight of 219.05 g/mol, XLogP of -0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid is sourced from PubChem (CID 129359426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).