ethyl 3-amino-4-(4-bromophenyl)but-2-enoate

C12H14BrNO2 — CID 67664262

IUPACethyl 3-amino-4-(4-bromophenyl)but-2-enoate
SMILESCCOC(=O)C=C(N)Cc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3
InChIKeyOESBGVVUSXPCGN-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.40
Rot. Bonds4

About ethyl 3-amino-4-(4-bromophenyl)but-2-enoate

ethyl 3-amino-4-(4-bromophenyl)but-2-enoate (PubChem CID 67664262) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is ethyl 3-amino-4-(4-bromophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(4-bromophenyl)but-2-enoate
PubChem CID67664262
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameethyl 3-amino-4-(4-bromophenyl)but-2-enoate
SMILESCCOC(=O)C=C(N)Cc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3
InChIKeyOESBGVVUSXPCGN-UHFFFAOYSA-N
XLogP2.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.40
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 ethyl 3-amino-4-(4-bromophenyl)but-2-enoate?
The IUPAC name of ethyl 3-amino-4-(4-bromophenyl)but-2-enoate (CID 67664262) is ethyl 3-amino-4-(4-bromophenyl)but-2-enoate.
What is the SMILES notation for ethyl 3-amino-4-(4-bromophenyl)but-2-enoate?
The canonical SMILES for ethyl 3-amino-4-(4-bromophenyl)but-2-enoate is CCOC(=O)C=C(N)Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 3-amino-4-(4-bromophenyl)but-2-enoate?
The InChIKey is OESBGVVUSXPCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3.
What are the key properties of ethyl 3-amino-4-(4-bromophenyl)but-2-enoate?
ethyl 3-amino-4-(4-bromophenyl)but-2-enoate has a molecular weight of 284.15 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(4-bromophenyl)but-2-enoate is sourced from PubChem (CID 67664262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).