[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid

C16H16BClN2O4 — CID 90432347

IUPAC[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid
SMILESCc1cc(C)cc(C(=O)NNC(=O)c2ccc(B(O)O)cc2Cl)c1
InChIInChI=1S/C16H16BClN2O4/c1-9-5-10(2)7-11(6-9)15(21)19-20-16(22)13-4-3-12(17(23)24)8-14(13)18/h3-8,23-24H,1-2H3,(H,19,21)(H,20,22)
InChIKeySHVPVAMSVTXFAB-UHFFFAOYSA-N
MW346.58 g/mol
LogP0.71
Rot. Bonds3

About [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid

[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid (PubChem CID 90432347) has the molecular formula C16H16BClN2O4 and a molecular weight of 346.58 g/mol. Its IUPAC name is [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid
PubChem CID90432347
Molecular FormulaC16H16BClN2O4
Molecular Weight346.58 g/mol
Exact Mass346.09
IUPAC Name[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid
SMILESCc1cc(C)cc(C(=O)NNC(=O)c2ccc(B(O)O)cc2Cl)c1
InChIInChI=1S/C16H16BClN2O4/c1-9-5-10(2)7-11(6-9)15(21)19-20-16(22)13-4-3-12(17(23)24)8-14(13)18/h3-8,23-24H,1-2H3,(H,19,21)(H,20,22)
InChIKeySHVPVAMSVTXFAB-UHFFFAOYSA-N
XLogP0.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid?
The IUPAC name of [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid (CID 90432347) is [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid is Cc1cc(C)cc(C(=O)NNC(=O)c2ccc(B(O)O)cc2Cl)c1.
What is the InChIKey of [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid?
The InChIKey is SHVPVAMSVTXFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BClN2O4/c1-9-5-10(2)7-11(6-9)15(21)19-20-16(22)13-4-3-12(17(23)24)8-14(13)18/h3-8,23-24H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid?
[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid has a molecular weight of 346.58 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 90432347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).