2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid

C11H11BrN2O2 — CID 142010221

IUPAC2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid
SMILESC/C(=N\c1ccc(Br)cc1)C(=CN)C(=O)O
InChIInChI=1S/C11H11BrN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-6H,13H2,1H3,(H,15,16)/b10-6?,14-7+
InChIKeyLOTYZIFIJORVAO-YFTQIGMASA-N
MW283.12 g/mol
LogP2.47
Rot. Bonds3

About 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid

2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid (PubChem CID 142010221) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid.

Molecular Properties

Compound Name2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid
PubChem CID142010221
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid
SMILESC/C(=N\c1ccc(Br)cc1)C(=CN)C(=O)O
InChIInChI=1S/C11H11BrN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-6H,13H2,1H3,(H,15,16)/b10-6?,14-7+
InChIKeyLOTYZIFIJORVAO-YFTQIGMASA-N
XLogP2.47
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(Aminomethylidene)-3-(3,4-difluorophenyl)iminobutanoic acid
CID 147464870
(2E)-2-(aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid
CID 169213328
(2E)-2-(aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid
CID 169213604
2-(Aminomethylidene)-4,4,4-trifluoro-3-phenyliminobutanoic acid
CID 174139131
2-(Aminomethylidene)-3-(2-bromophenyl)imino-4,4,4-trifluorobutanoic acid
CID 174139224
2-(Aminomethylidene)-3-(4-fluorophenyl)iminobutanoic acid
CID 147492976
(2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid
CID 89877305
2-(Aminomethylidene)-3-phenyliminobutanoic acid
CID 142010447
(4-Bromophenyl)-(2-carboxy-3-iminobut-1-enyl)azanium
CID 148256961
ethyl (2E)-2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoate
CID 153378732
2-[(4-Bromophenyl)iminomethyl]-3-hydroxyhex-2-enoic acid
CID 153948305
ethyl (E)-3-amino-2-[N-(4-bromophenyl)-C-cyanocarbonimidoyl]prop-2-enoate
CID 163255914

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid?
The IUPAC name of 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid (CID 142010221) is 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid.
What is the SMILES notation for 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid?
The canonical SMILES for 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid is C/C(=N\c1ccc(Br)cc1)C(=CN)C(=O)O.
What is the InChIKey of 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid?
The InChIKey is LOTYZIFIJORVAO-YFTQIGMASA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-7(10(6-13)11(15)16)14-9-4-2-8(12)3-5-9/h2-6H,13H2,1H3,(H,15,16)/b10-6?,14-7+.
What are the key properties of 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid?
2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid has a molecular weight of 283.12 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid is sourced from PubChem (CID 142010221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).