(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid

C10H9BrClNO2 — CID 103265079

IUPAC(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid
SMILESCc1cc(Br)c(N/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C10H9BrClNO2/c1-6-4-7(11)9(5-8(6)12)13-3-2-10(14)15/h2-5,13H,1H3,(H,14,15)/b3-2+
InChIKeyUTQHCOGFZAZFBK-NSCUHMNNSA-N
MW290.54 g/mol
LogP3.42
Rot. Bonds3

About (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid

(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid (PubChem CID 103265079) has the molecular formula C10H9BrClNO2 and a molecular weight of 290.54 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid
PubChem CID103265079
Molecular FormulaC10H9BrClNO2
Molecular Weight290.54 g/mol
Exact Mass288.95
IUPAC Name(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid
SMILESCc1cc(Br)c(N/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C10H9BrClNO2/c1-6-4-7(11)9(5-8(6)12)13-3-2-10(14)15/h2-5,13H,1H3,(H,14,15)/b3-2+
InChIKeyUTQHCOGFZAZFBK-NSCUHMNNSA-N
XLogP3.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.54
LogP ≤ 53.42
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)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid
CID 104722413
(E)-3-(2-chloro-4-fluoro-5-methylanilino)prop-2-enoic acid
CID 130520869
(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid
CID 103236417
3-(3-chloro-4-methylanilino)prop-2-enoic acid
CID 4755178
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]acetic acid
CID 104722416
N-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynamide
CID 104723899
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
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid
CID 113445366
N-(2-bromo-5-chloro-4-methylphenyl)hexanamide
CID 104724053

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid (CID 103265079) is (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid is Cc1cc(Br)c(N/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid?
The InChIKey is UTQHCOGFZAZFBK-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9BrClNO2/c1-6-4-7(11)9(5-8(6)12)13-3-2-10(14)15/h2-5,13H,1H3,(H,14,15)/b3-2+.
What are the key properties of (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid?
(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid has a molecular weight of 290.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid is sourced from PubChem (CID 103265079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).