ethyl 4-(3-bromophenyl)-3-iminobutanoate

C12H14BrNO2 — CID 91157690

IUPACethyl 4-(3-bromophenyl)-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)Cc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3/b14-11-
InChIKeyPUSCFWWJCJVTLN-KAMYIIQDSA-N
MW284.15 g/mol
LogP2.96
Rot. Bonds5

About ethyl 4-(3-bromophenyl)-3-iminobutanoate

ethyl 4-(3-bromophenyl)-3-iminobutanoate (PubChem CID 91157690) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is ethyl 4-(3-bromophenyl)-3-iminobutanoate.

Molecular Properties

Compound Nameethyl 4-(3-bromophenyl)-3-iminobutanoate
PubChem CID91157690
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameethyl 4-(3-bromophenyl)-3-iminobutanoate
SMILES[H]/N=C(\CC(=O)OCC)Cc1cccc(Br)c1
InChIInChI=1S/C12H14BrNO2/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3/b14-11-
InChIKeyPUSCFWWJCJVTLN-KAMYIIQDSA-N
XLogP2.96
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-bromophenyl)-3-iminobutanoate?
The IUPAC name of ethyl 4-(3-bromophenyl)-3-iminobutanoate (CID 91157690) is ethyl 4-(3-bromophenyl)-3-iminobutanoate.
What is the SMILES notation for ethyl 4-(3-bromophenyl)-3-iminobutanoate?
The canonical SMILES for ethyl 4-(3-bromophenyl)-3-iminobutanoate is [H]/N=C(\CC(=O)OCC)Cc1cccc(Br)c1.
What is the InChIKey of ethyl 4-(3-bromophenyl)-3-iminobutanoate?
The InChIKey is PUSCFWWJCJVTLN-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-2-16-12(15)8-11(14)7-9-4-3-5-10(13)6-9/h3-6,14H,2,7-8H2,1H3/b14-11-.
What are the key properties of ethyl 4-(3-bromophenyl)-3-iminobutanoate?
ethyl 4-(3-bromophenyl)-3-iminobutanoate has a molecular weight of 284.15 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-bromophenyl)-3-iminobutanoate is sourced from PubChem (CID 91157690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).