(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate

C13H12BrNO3 — CID 91715826

IUPAC(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
SMILESC=CCNC(=O)/C=C/C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-9-15-12(16)7-8-13(17)18-11-5-3-10(14)4-6-11/h2-8H,1,9H2,(H,15,16)/b8-7+
InChIKeyKNHGDANWWLGUKN-BQYQJAHWSA-N
MW310.15 g/mol
LogP2.21
Rot. Bonds5

About (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate

(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate (PubChem CID 91715826) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate.

Molecular Properties

Compound Name(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
PubChem CID91715826
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
SMILESC=CCNC(=O)/C=C/C(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C13H12BrNO3/c1-2-9-15-12(16)7-8-13(17)18-11-5-3-10(14)4-6-11/h2-8H,1,9H2,(H,15,16)/b8-7+
InChIKeyKNHGDANWWLGUKN-BQYQJAHWSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethoxyphenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
CID 91721580
(2,4,6-trichlorophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
CID 91715827
bis(4-prop-2-enylphenyl) (Z)-but-2-enedioate
CID 67944878
[4-(4-bromobenzoyl)phenyl] prop-2-enoate
CID 67394017
(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715
(E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide
CID 51370786
2-(4-bromoanilino)-N-(prop-2-enylcarbamoyl)acetamide
CID 7492415
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate
CID 69125355
4-bromo-N-(prop-2-enylcarbamothioyl)benzamide
CID 54792076
2-[(4-bromophenyl)methylamino]-N-prop-2-enylacetamide
CID 115919828

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The IUPAC name of (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate (CID 91715826) is (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate.
What is the SMILES notation for (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The canonical SMILES for (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate is C=CCNC(=O)/C=C/C(=O)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
The InChIKey is KNHGDANWWLGUKN-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-9-15-12(16)7-8-13(17)18-11-5-3-10(14)4-6-11/h2-8H,1,9H2,(H,15,16)/b8-7+.
What are the key properties of (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate?
(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate has a molecular weight of 310.15 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate is sourced from PubChem (CID 91715826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).