(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate

C11H9BrNO3- — CID 2259000

IUPAC(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate
SMILESCC(=O)N/C(=C/c1cccc(Br)c1)C(=O)[O-]
InChIInChI=1S/C11H10BrNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,13,14)(H,15,16)/p-1/b10-6+
InChIKeyHSTHWJSAQFEPOJ-UXBLZVDNSA-M
MW283.10 g/mol
LogP0.68
Rot. Bonds3

About (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate

(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2259000) has the molecular formula C11H9BrNO3- and a molecular weight of 283.10 g/mol. Its IUPAC name is (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate
PubChem CID2259000
Molecular FormulaC11H9BrNO3-
Molecular Weight283.10 g/mol
Exact Mass281.98
IUPAC Name(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate
SMILESCC(=O)N/C(=C/c1cccc(Br)c1)C(=O)[O-]
InChIInChI=1S/C11H10BrNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,13,14)(H,15,16)/p-1/b10-6+
InChIKeyHSTHWJSAQFEPOJ-UXBLZVDNSA-M
XLogP0.68
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.10
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299648
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
methane;methyl (Z)-3-(3-bromophenyl)-2-(methoxyamino)prop-2-enoate
CID 143299647
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl (2E)-2-[(3-bromophenyl)methylidene]-3-oxobutanoate
CID 18401861
(E)-2-acetamido-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 6932994
2-acetamido-3-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 4768267
(E)-2-[(4-bromobenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 7478120
(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 6961723
3-(3-bromophenyl)-2-methoxyprop-2-enoic acid
CID 67763636
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
(Z)-3-(3-bromophenyl)prop-2-enamide
CID 11775854

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate (CID 2259000) is (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate is CC(=O)N/C(=C/c1cccc(Br)c1)C(=O)[O-].
What is the InChIKey of (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is HSTHWJSAQFEPOJ-UXBLZVDNSA-M. The full InChI is InChI=1S/C11H10BrNO3/c1-7(14)13-10(11(15)16)6-8-3-2-4-9(12)5-8/h2-6H,1H3,(H,13,14)(H,15,16)/p-1/b10-6+.
What are the key properties of (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate?
(E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 283.10 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2259000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).