5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide

C13H15BrN2O2 — CID 71998630

IUPAC5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide
SMILESC=CC(=O)NCCNC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H15BrN2O2/c1-3-12(17)15-6-7-16-13(18)11-8-10(14)5-4-9(11)2/h3-5,8H,1,6-7H2,2H3,(H,15,17)(H,16,18)
InChIKeyRMSWDYOZXKFLCO-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.79
Rot. Bonds5

About 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide

5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide (PubChem CID 71998630) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide
PubChem CID71998630
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide
SMILESC=CC(=O)NCCNC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C13H15BrN2O2/c1-3-12(17)15-6-7-16-13(18)11-8-10(14)5-4-9(11)2/h3-5,8H,1,6-7H2,2H3,(H,15,17)(H,16,18)
InChIKeyRMSWDYOZXKFLCO-UHFFFAOYSA-N
XLogP1.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide?
The IUPAC name of 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide (CID 71998630) is 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide.
What is the SMILES notation for 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide?
The canonical SMILES for 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide is C=CC(=O)NCCNC(=O)c1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide?
The InChIKey is RMSWDYOZXKFLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-12(17)15-6-7-16-13(18)11-8-10(14)5-4-9(11)2/h3-5,8H,1,6-7H2,2H3,(H,15,17)(H,16,18).
What are the key properties of 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide?
5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide has a molecular weight of 311.18 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[2-(prop-2-enoylamino)ethyl]benzamide is sourced from PubChem (CID 71998630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).