(2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate

C11H10BrNO3 — CID 2494561

IUPAC(2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C11H10BrNO3/c12-9-3-1-2-8(6-9)4-5-11(15)16-7-10(13)14/h1-6H,7H2,(H2,13,14)/b5-4+
InChIKeyVMNQEUWRCXLVSY-SNAWJCMRSA-N
MW284.11 g/mol
LogP1.49
Rot. Bonds4

About (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate

(2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 2494561) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID2494561
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name(2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C11H10BrNO3/c12-9-3-1-2-8(6-9)4-5-11(15)16-7-10(13)14/h1-6H,7H2,(H2,13,14)/b5-4+
InChIKeyVMNQEUWRCXLVSY-SNAWJCMRSA-N
XLogP1.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate (CID 2494561) is (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate is NC(=O)COC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is VMNQEUWRCXLVSY-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H10BrNO3/c12-9-3-1-2-8(6-9)4-5-11(15)16-7-10(13)14/h1-6H,7H2,(H2,13,14)/b5-4+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 284.11 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 2494561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).