4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide

C13H13BrN2O2 — CID 115672232

IUPAC4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide
SMILESC=C(Br)CNC(=O)/C=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H13BrN2O2/c1-9(14)8-16-12(17)7-4-10-2-5-11(6-3-10)13(15)18/h2-7H,1,8H2,(H2,15,18)(H,16,17)/b7-4+
InChIKeyJEQXVTQJXQEPCY-QPJJXVBHSA-N
MW309.16 g/mol
LogP1.82
Rot. Bonds5

About 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide

4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 115672232) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide
PubChem CID115672232
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide
SMILESC=C(Br)CNC(=O)/C=C/c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H13BrN2O2/c1-9(14)8-16-12(17)7-4-10-2-5-11(6-3-10)13(15)18/h2-7H,1,8H2,(H2,15,18)(H,16,17)/b7-4+
InChIKeyJEQXVTQJXQEPCY-QPJJXVBHSA-N
XLogP1.82
TPSA72.19 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 ≤ 51.82
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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Related Compounds

4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide
CID 77109915
4-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107831861
4-[3-[(4-hydroxy-2-methylpentyl)amino]-3-oxoprop-1-enyl]benzamide
CID 111595447
4-[(E)-3-[(7-hydroxy-6-oxoheptyl)amino]-3-oxoprop-1-enyl]benzamide
CID 58248643
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630
4-[(E)-3-oxo-3-(1H-pyrazol-4-ylmethylamino)prop-1-enyl]benzamide
CID 61000886
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
(E)-N-(2-bromoprop-2-enyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 47439352
(E)-N-(2-bromoprop-2-enyl)-3-(5-chlorothiophen-2-yl)prop-2-enamide
CID 115594447
4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide
CID 115410320
4-[3-[[(E)-3-phenylprop-2-enoyl]amino]propanoylamino]benzamide
CID 9441769
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide (CID 115672232) is 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide is C=C(Br)CNC(=O)/C=C/c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is JEQXVTQJXQEPCY-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9(14)8-16-12(17)7-4-10-2-5-11(6-3-10)13(15)18/h2-7H,1,8H2,(H2,15,18)(H,16,17)/b7-4+.
What are the key properties of 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide?
4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 309.16 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-bromoprop-2-enylamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 115672232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).