5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide

C16H12BrClN2O2 — CID 53329418

IUPAC5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
SMILESNC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C16H12BrClN2O2/c17-11-6-7-14(12(9-11)16(19)22)20-15(21)8-5-10-3-1-2-4-13(10)18/h1-9H,(H2,19,22)(H,20,21)/b8-5+
InChIKeyAPRYJGINYCJVMH-VMPITWQZSA-N
MW379.64 g/mol
LogP3.85
Rot. Bonds4

About 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide

5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 53329418) has the molecular formula C16H12BrClN2O2 and a molecular weight of 379.64 g/mol. Its IUPAC name is 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
PubChem CID53329418
Molecular FormulaC16H12BrClN2O2
Molecular Weight379.64 g/mol
Exact Mass377.98
IUPAC Name5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
SMILESNC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C16H12BrClN2O2/c17-11-6-7-14(12(9-11)16(19)22)20-15(21)8-5-10-3-1-2-4-13(10)18/h1-9H,(H2,19,22)(H,20,21)/b8-5+
InChIKeyAPRYJGINYCJVMH-VMPITWQZSA-N
XLogP3.85
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide (CID 53329418) is 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide is NC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is APRYJGINYCJVMH-VMPITWQZSA-N. The full InChI is InChI=1S/C16H12BrClN2O2/c17-11-6-7-14(12(9-11)16(19)22)20-15(21)8-5-10-3-1-2-4-13(10)18/h1-9H,(H2,19,22)(H,20,21)/b8-5+.
What are the key properties of 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide?
5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 379.64 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 53329418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).