(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid

C11H11Cl2NO2 — CID 103233560

IUPAC(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO2/c1-7(4-11(15)16)6-14-8-2-3-9(12)10(13)5-8/h2-5,14H,6H2,1H3,(H,15,16)/b7-4-
InChIKeyCEWYUSHPYQMEQW-DAXSKMNVSA-N
MW260.12 g/mol
LogP3.44
Rot. Bonds4

About (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid

(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid (PubChem CID 103233560) has the molecular formula C11H11Cl2NO2 and a molecular weight of 260.12 g/mol. Its IUPAC name is (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
PubChem CID103233560
Molecular FormulaC11H11Cl2NO2
Molecular Weight260.12 g/mol
Exact Mass259.02
IUPAC Name(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
SMILESC/C(=C/C(=O)O)CNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO2/c1-7(4-11(15)16)6-14-8-2-3-9(12)10(13)5-8/h2-5,14H,6H2,1H3,(H,15,16)/b7-4-
InChIKeyCEWYUSHPYQMEQW-DAXSKMNVSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.44
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-(3-acetamidoanilino)-3-methylbut-2-enoic acid
CID 103233899
1-(3,4-dichloroanilino)butan-2-one
CID 175330645
(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103237877
2-(3,4-dichloroanilino)-N-pentan-3-ylacetamide
CID 60671364
(Z)-4-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbut-2-enoic acid
CID 103250830
N-(4-chlorophenyl)-2-(3,4-dichloroanilino)acetamide
CID 29294726
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
3-chloro-N-(3,4-dichlorophenyl)but-2-enamide
CID 54340500
2-(3,4-dichloroanilino)-N-(3-methylbutyl)acetamide
CID 60671349
2-(3,4-dichloroanilino)-N-(2,5-dimethylphenyl)acetamide
CID 26416900
2-(3,4-dichloroanilino)-N-(3,5-dimethoxyphenyl)acetamide
CID 4796501
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid (CID 103233560) is (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid is C/C(=C/C(=O)O)CNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid?
The InChIKey is CEWYUSHPYQMEQW-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H11Cl2NO2/c1-7(4-11(15)16)6-14-8-2-3-9(12)10(13)5-8/h2-5,14H,6H2,1H3,(H,15,16)/b7-4-.
What are the key properties of (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid?
(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid has a molecular weight of 260.12 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103233560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).