[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid

C11H13BClNO3 — CID 164645579

IUPAC[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid
SMILESO=C(CC1CC1)Nc1cc(Cl)ccc1B(O)O
InChIInChI=1S/C11H13BClNO3/c13-8-3-4-9(12(16)17)10(6-8)14-11(15)5-7-1-2-7/h3-4,6-7,16-17H,1-2,5H2,(H,14,15)
InChIKeyIGWGMTTWHUMGEI-UHFFFAOYSA-N
MW253.49 g/mol
LogP0.76
Rot. Bonds4

About [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid

[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid (PubChem CID 164645579) has the molecular formula C11H13BClNO3 and a molecular weight of 253.49 g/mol. Its IUPAC name is [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid.

Molecular Properties

Compound Name[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid
PubChem CID164645579
Molecular FormulaC11H13BClNO3
Molecular Weight253.49 g/mol
Exact Mass253.07
IUPAC Name[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid
SMILESO=C(CC1CC1)Nc1cc(Cl)ccc1B(O)O
InChIInChI=1S/C11H13BClNO3/c13-8-3-4-9(12(16)17)10(6-8)14-11(15)5-7-1-2-7/h3-4,6-7,16-17H,1-2,5H2,(H,14,15)
InChIKeyIGWGMTTWHUMGEI-UHFFFAOYSA-N
XLogP0.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.49
LogP ≤ 50.76
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

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N-(2-amino-5-chlorophenyl)-2-cycloheptylacetamide
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4-chloro-2-[(2-piperidin-4-ylacetyl)amino]benzoic acid
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N-[5-chloro-2-(dimethylamino)phenyl]-2-piperidin-4-ylacetamide
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[4-chloro-2-(2,2-dimethylpropanoylamino)phenyl]boronic acid
CID 154729958
methyl 4-chloro-2-[(2-piperidin-4-ylacetyl)amino]benzoate
CID 61028552
N-(2,5-dichlorophenyl)-2-(oxetan-3-yl)acetamide
CID 110476456
N-(4-chloro-2-fluorophenyl)-2-[4-(4-methylphenyl)cyclohexyl]acetamide
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N-(2-amino-4-chlorophenyl)-2-(thian-4-yl)acetamide
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N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-cyclopropylacetamide
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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid?
The IUPAC name of [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid (CID 164645579) is [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid.
What is the SMILES notation for [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid?
The canonical SMILES for [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid is O=C(CC1CC1)Nc1cc(Cl)ccc1B(O)O.
What is the InChIKey of [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid?
The InChIKey is IGWGMTTWHUMGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BClNO3/c13-8-3-4-9(12(16)17)10(6-8)14-11(15)5-7-1-2-7/h3-4,6-7,16-17H,1-2,5H2,(H,14,15).
What are the key properties of [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid?
[4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid has a molecular weight of 253.49 g/mol, XLogP of 0.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[(2-cyclopropylacetyl)amino]phenyl]boronic acid is sourced from PubChem (CID 164645579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).