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

C11H10BrNO3 — CID 28811119

IUPAC(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)/C=C\C(=O)O)ccc1Br
InChIInChI=1S/C11H10BrNO3/c1-7-6-8(2-3-9(7)12)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4-
InChIKeyQSQGQPHZLYHMPR-PLNGDYQASA-N
MW284.11 g/mol
LogP2.34
Rot. Bonds3

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

(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 28811119) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is (Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
PubChem CID28811119
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)/C=C\C(=O)O)ccc1Br
InChIInChI=1S/C11H10BrNO3/c1-7-6-8(2-3-9(7)12)13-10(14)4-5-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)/b5-4-
InChIKeyQSQGQPHZLYHMPR-PLNGDYQASA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.34
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

(Z)-4-(4-bromo-3-methoxyanilino)-4-oxobut-2-enoic acid
CID 82036897
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663
(Z)-N-(4-bromophenyl)-N'-(3,4-dimethylphenyl)but-2-enediamide
CID 71511657
(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55510786
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid
CID 3401413
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
(E)-4-[3-bromo-4-(trifluoromethoxy)anilino]-4-oxobut-2-enoic acid
CID 107335805
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid (CID 28811119) is (Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid is Cc1cc(NC(=O)/C=C\C(=O)O)ccc1Br.
What is the InChIKey of (Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is QSQGQPHZLYHMPR-PLNGDYQASA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-7-6-8(2-3-9(7)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-methylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 284.11 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 28811119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).