(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid

C12H14BrNO3 — CID 103262053

IUPAC(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid
SMILESCOc1cc(Br)cc(NC/C=C(/C)C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-8(12(15)16)3-4-14-10-5-9(13)6-11(7-10)17-2/h3,5-7,14H,4H2,1-2H3,(H,15,16)/b8-3-
InChIKeyIDJGLARCJZGMCH-BAQGIRSFSA-N
MW300.15 g/mol
LogP2.90
Rot. Bonds5

About (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid

(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid (PubChem CID 103262053) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid
PubChem CID103262053
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid
SMILESCOc1cc(Br)cc(NC/C=C(/C)C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-8(12(15)16)3-4-14-10-5-9(13)6-11(7-10)17-2/h3,5-7,14H,4H2,1-2H3,(H,15,16)/b8-3-
InChIKeyIDJGLARCJZGMCH-BAQGIRSFSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
CID 103262067
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874
3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline
CID 82867622
2-(3-bromo-5-methoxyanilino)-N-ethylacetamide
CID 82867784
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82859803
2-(3-bromo-5-methoxyanilino)-N-propylacetamide
CID 82868368
4-(3-bromo-5-methoxyanilino)butan-1-ol
CID 82868117
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054
3-(3-bromo-5-methoxyanilino)butanoic acid
CID 82868127
[1-[(3-bromo-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 82857380

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid (CID 103262053) is (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid is COc1cc(Br)cc(NC/C=C(/C)C(=O)O)c1.
What is the InChIKey of (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid?
The InChIKey is IDJGLARCJZGMCH-BAQGIRSFSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(12(15)16)3-4-14-10-5-9(13)6-11(7-10)17-2/h3,5-7,14H,4H2,1-2H3,(H,15,16)/b8-3-.
What are the key properties of (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid?
(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid is sourced from PubChem (CID 103262053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).