[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid

C14H13BClNO3 — CID 138991708

IUPAC[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
SMILESO=C(NCc1ccccc1Cl)c1ccc(B(O)O)cc1
InChIInChI=1S/C14H13BClNO3/c16-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)15(19)20/h1-8,19-20H,9H2,(H,17,18)
InChIKeyYRKLVXMKCMVKAZ-UHFFFAOYSA-N
MW289.53 g/mol
LogP0.95
Rot. Bonds4

About [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid

[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid (PubChem CID 138991708) has the molecular formula C14H13BClNO3 and a molecular weight of 289.53 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
PubChem CID138991708
Molecular FormulaC14H13BClNO3
Molecular Weight289.53 g/mol
Exact Mass289.07
IUPAC Name[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
SMILESO=C(NCc1ccccc1Cl)c1ccc(B(O)O)cc1
InChIInChI=1S/C14H13BClNO3/c16-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)15(19)20/h1-8,19-20H,9H2,(H,17,18)
InChIKeyYRKLVXMKCMVKAZ-UHFFFAOYSA-N
XLogP0.95
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.53
LogP ≤ 50.95
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

1-N-[(2-chlorophenyl)methyl]-4-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043860
N-[(2-chlorophenyl)methyl]-4-(cyanomethyl)benzamide
CID 82178844
4-(azepane-1-carbonyl)-N-[(2-chlorophenyl)methyl]benzamide
CID 109047312
1-N-[(2-chlorophenyl)methyl]-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109047321
N-[(2-chlorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 17471917
4-bromo-N-[(2-chlorophenyl)methyl]-3-hydroxybenzamide
CID 103830389
N-[(2-chlorophenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 26692241
3-N-tert-butyl-1-N-[(2-chlorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054733
1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109047331
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
[2-(benzamidomethyl)phenyl]boronic acid
CID 10244067
2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid
CID 134114216

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid (CID 138991708) is [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid is O=C(NCc1ccccc1Cl)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid?
The InChIKey is YRKLVXMKCMVKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BClNO3/c16-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)15(19)20/h1-8,19-20H,9H2,(H,17,18).
What are the key properties of [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid?
[4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid has a molecular weight of 289.53 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 138991708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).