(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

3-((3-Methoxyphenyl)amino)propanoic acid
CID 17244971
3-bromo-5-methoxy-N-methylaniline hydrochloride
CID 165989681
(5-Bromo-2-fluoro-3-methoxyphenyl)carbamic acid
CID 135263603
2-[(4-Bromo-3-fluoro-5-methoxyanilino)methylidene]propanedioic acid
CID 175720665
ethyl (E)-3-(2-bromo-5-methoxyanilino)prop-2-enoate
CID 13574124
methyl (Z)-2-bromo-3-(3-methoxyanilino)prop-2-enoate
CID 101901502
3-(3-Bromo-5-methoxyanilino)-1,1,1-trifluoropropan-2-ol
CID 82867221
3-Bromo-5-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 82867299
3-bromo-N-(2-fluoroethyl)-5-methoxyaniline
CID 82867538
3-bromo-N-(3-fluoropropyl)-5-methoxyaniline
CID 82867705
3-bromo-5-methoxy-N-(3,3,3-trifluoropropyl)aniline
CID 82867863
3-bromo-N-(2,2-difluoroethyl)-5-methoxyaniline
CID 82867944

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).