(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid

C11H9BrClNO3 — CID 104722413

IUPAC(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(Br)c(NC(=O)/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H9BrClNO3/c1-6-4-7(12)9(5-8(6)13)14-10(15)2-3-11(16)17/h2-5H,1H3,(H,14,15)(H,16,17)/b3-2+
InChIKeyQAGDIOKXXYCQTQ-NSCUHMNNSA-N
MW318.55 g/mol
LogP2.99
Rot. Bonds3

About (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid

(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid (PubChem CID 104722413) has the molecular formula C11H9BrClNO3 and a molecular weight of 318.55 g/mol. Its IUPAC name is (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid
PubChem CID104722413
Molecular FormulaC11H9BrClNO3
Molecular Weight318.55 g/mol
Exact Mass316.95
IUPAC Name(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid
SMILESCc1cc(Br)c(NC(=O)/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C11H9BrClNO3/c1-6-4-7(12)9(5-8(6)13)14-10(15)2-3-11(16)17/h2-5H,1H3,(H,14,15)(H,16,17)/b3-2+
InChIKeyQAGDIOKXXYCQTQ-NSCUHMNNSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 52.99
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)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid
CID 103265079
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
N-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynamide
CID 104723899
(E)-4-(5-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 710513
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetic acid
CID 104724802
3-(2-bromo-5-chloro-4-methylphenyl)-1-ethyl-1-methylurea
CID 104724220
(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
CID 104667808
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
N-(2-bromo-5-chloro-4-methylphenyl)hexanamide
CID 104724053
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
4-(5-chloro-2,4-dimethoxyanilino)-4-oxobut-2-enoic acid
CID 2803499
3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea
CID 104724253

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid (CID 104722413) is (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid is Cc1cc(Br)c(NC(=O)/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid?
The InChIKey is QAGDIOKXXYCQTQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9BrClNO3/c1-6-4-7(12)9(5-8(6)13)14-10(15)2-3-11(16)17/h2-5H,1H3,(H,14,15)(H,16,17)/b3-2+.
What are the key properties of (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid?
(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid has a molecular weight of 318.55 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 104722413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).