[4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid

C15H14BClN2O4 — CID 166430851

IUPAC[4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid
SMILESCC(NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ncccc1Cl
InChIInChI=1S/C15H14BClN2O4/c1-9(14-13(17)3-2-6-18-14)19-15(21)10-4-5-12(16(22)23)11(7-10)8-20/h2-9,22-23H,1H3,(H,19,21)
InChIKeyPPENVJRYEYFAFF-UHFFFAOYSA-N
MW332.55 g/mol
LogP0.72
Rot. Bonds5

About [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid

[4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid (PubChem CID 166430851) has the molecular formula C15H14BClN2O4 and a molecular weight of 332.55 g/mol. Its IUPAC name is [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid
PubChem CID166430851
Molecular FormulaC15H14BClN2O4
Molecular Weight332.55 g/mol
Exact Mass332.07
IUPAC Name[4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid
SMILESCC(NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ncccc1Cl
InChIInChI=1S/C15H14BClN2O4/c1-9(14-13(17)3-2-6-18-14)19-15(21)10-4-5-12(16(22)23)11(7-10)8-20/h2-9,22-23H,1H3,(H,19,21)
InChIKeyPPENVJRYEYFAFF-UHFFFAOYSA-N
XLogP0.72
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.55
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chloro-2-pyridinyl)ethyl]acetamide
CID 177366200
[4-[[dimethylphosphoryl(phenyl)methyl]carbamoyl]-2-formylphenyl]boronic acid
CID 166432514
N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(1S)-2,4-dioxocyclohexyl]-1-oxo-3H-isoindole-5-carboxamide
CID 157176860
4-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(3-chloro-2-pyridinyl)methyl]-3-fluorobenzamide
CID 130288176
4-amino-3-chloro-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 81407020
7-chloro-1-methyl-N-[1-(3-methyl-2-pyridinyl)ethyl]indole-2-carboxamide
CID 121498155
3,4-dichloro-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 7995956
3-(3-chloro-2-pyridinyl)butan-2-one
CID 63196359
N-[(1S)-1-(3-chloro-2-pyridinyl)ethyl]-2-[(2,4-dimethyl-5-pyrimidin-4-yl-1,2,4-triazolidin-3-yl)methylamino]pyridine-4-carboxamide
CID 166874857
1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea
CID 166316896
N-[1-(2-chlorophenyl)ethyl]-1,3-benzothiazole-6-carboxamide
CID 112759028
4-(3-chloro-2-pyridinyl)-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 59672700

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid (CID 166430851) is [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid is CC(NC(=O)c1ccc(B(O)O)c(C=O)c1)c1ncccc1Cl.
What is the InChIKey of [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is PPENVJRYEYFAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BClN2O4/c1-9(14-13(17)3-2-6-18-14)19-15(21)10-4-5-12(16(22)23)11(7-10)8-20/h2-9,22-23H,1H3,(H,19,21).
What are the key properties of [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid?
[4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 332.55 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chloro-2-pyridinyl)ethylcarbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 166430851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).