(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid

C11H10BrNO4 — CID 82036897

IUPAC(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1cc(NC(=O)/C=C\C(=O)O)ccc1Br
InChIInChI=1S/C11H10BrNO4/c1-17-9-6-7(2-3-8(9)12)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4-
InChIKeyYYLHKMQMASMOAS-PLNGDYQASA-N
MW300.11 g/mol
LogP2.04
Rot. Bonds4

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

(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid (PubChem CID 82036897) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
PubChem CID82036897
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
SMILESCOc1cc(NC(=O)/C=C\C(=O)O)ccc1Br
InChIInChI=1S/C11H10BrNO4/c1-17-9-6-7(2-3-8(9)12)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4-
InChIKeyYYLHKMQMASMOAS-PLNGDYQASA-N
XLogP2.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.04
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

(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(2Z)-N-(4-bromo-3-methoxyphenyl)-2-hydroxyiminoacetamide
CID 86675606
(E)-4-[3-(2-hydroxyethoxy)-4-methoxyanilino]-4-oxobut-2-enoic acid
CID 60941052
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 107335805
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618
3,5-dibromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 107980534
2-[2-(4-bromo-3-methoxyanilino)-2-oxoethoxy]acetic acid
CID 82857878
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185
4-(3,5-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 4102199
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
CID 164652567

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid (CID 82036897) is (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid is COc1cc(NC(=O)/C=C\C(=O)O)ccc1Br.
What is the InChIKey of (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid?
The InChIKey is YYLHKMQMASMOAS-PLNGDYQASA-N. The full InChI is InChI=1S/C11H10BrNO4/c1-17-9-6-7(2-3-8(9)12)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4-.
What are the key properties of (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid has a molecular weight of 300.11 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82036897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).