(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid

C11H12BrNO2 — CID 103232295

IUPAC(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
SMILESCc1cc(Br)ccc1NC/C=C/C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-8-7-9(12)4-5-10(8)13-6-2-3-11(14)15/h2-5,7,13H,6H2,1H3,(H,14,15)/b3-2+
InChIKeyVBURRGJNQQYENG-NSCUHMNNSA-N
MW270.13 g/mol
LogP2.81
Rot. Bonds4

About (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid

(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid (PubChem CID 103232295) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
PubChem CID103232295
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid
SMILESCc1cc(Br)ccc1NC/C=C/C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-8-7-9(12)4-5-10(8)13-6-2-3-11(14)15/h2-5,7,13H,6H2,1H3,(H,14,15)/b3-2+
InChIKeyVBURRGJNQQYENG-NSCUHMNNSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-methylanilino)but-2-enoic acid
CID 103234975
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
2-[2-[(4-bromo-2-methylanilino)methyl]phenyl]acetic acid
CID 115461411
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
CID 43538414
4-bromo-N-ethyl-2-methylaniline
CID 23053407
2-(4-bromo-2-methylanilino)-N-propan-2-ylacetamide
CID 28572367
(E)-4-(4-fluoro-2-methoxyanilino)but-2-enoic acid
CID 103245505
(E)-4-[(3-bromoquinolin-8-yl)amino]but-2-enoic acid
CID 103267533
(E)-4-(3-fluoro-2-methylanilino)but-2-enoic acid
CID 103243627
N'-benzyl-N-(4-bromo-2-methylphenyl)-N'-methylpropanediamide
CID 108946169
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid?
The IUPAC name of (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid (CID 103232295) is (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid?
The canonical SMILES for (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid is Cc1cc(Br)ccc1NC/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid?
The InChIKey is VBURRGJNQQYENG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-8-7-9(12)4-5-10(8)13-6-2-3-11(14)15/h2-5,7,13H,6H2,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid?
(E)-4-(4-bromo-2-methylanilino)but-2-enoic acid has a molecular weight of 270.13 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-2-methylanilino)but-2-enoic acid is sourced from PubChem (CID 103232295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).