N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide

C13H13BrN2O2 — CID 2526911

IUPACN-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=O)C=C)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O2/c1-3-11(17)15-13(16-12(18)4-2)9-5-7-10(14)8-6-9/h3-8,13H,1-2H2,(H,15,17)(H,16,18)
InChIKeyOOFHGCYVFBJCDN-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.05
Rot. Bonds5

About N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide

N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide (PubChem CID 2526911) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
PubChem CID2526911
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC NameN-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide
SMILESC=CC(=O)NC(NC(=O)C=C)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O2/c1-3-11(17)15-13(16-12(18)4-2)9-5-7-10(14)8-6-9/h3-8,13H,1-2H2,(H,15,17)(H,16,18)
InChIKeyOOFHGCYVFBJCDN-UHFFFAOYSA-N
XLogP2.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The IUPAC name of N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide (CID 2526911) is N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide.
What is the SMILES notation for N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The canonical SMILES for N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide is C=CC(=O)NC(NC(=O)C=C)c1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
The InChIKey is OOFHGCYVFBJCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-11(17)15-13(16-12(18)4-2)9-5-7-10(14)8-6-9/h3-8,13H,1-2H2,(H,15,17)(H,16,18).
What are the key properties of N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide?
N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide has a molecular weight of 309.16 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(prop-2-enoylamino)methyl]prop-2-enamide is sourced from PubChem (CID 2526911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).