4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid

C10H9Cl2NO2 — CID 170483608

IUPAC4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid
SMILESNc1c(Cl)cc(Cl)cc1C=CCC(=O)O
InChIInChI=1S/C10H9Cl2NO2/c11-7-4-6(2-1-3-9(14)15)10(13)8(12)5-7/h1-2,4-5H,3,13H2,(H,14,15)
InChIKeyLTOGTZBPOLGHEI-UHFFFAOYSA-N
MW246.09 g/mol
LogP3.06
Rot. Bonds3

About 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid

4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid (PubChem CID 170483608) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid
PubChem CID170483608
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid
SMILESNc1c(Cl)cc(Cl)cc1C=CCC(=O)O
InChIInChI=1S/C10H9Cl2NO2/c11-7-4-6(2-1-3-9(14)15)10(13)8(12)5-7/h1-2,4-5H,3,13H2,(H,14,15)
InChIKeyLTOGTZBPOLGHEI-UHFFFAOYSA-N
XLogP3.06
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-3,5-dichlorophenyl)but-3-enamide
CID 170797950
4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid
CID 70041410
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
CID 170483355
3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
CID 169466086
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
9H-fluoren-9-ylmethyl N-[3-(2-amino-3,5-dichlorophenyl)prop-2-enyl]carbamate
CID 169469598
4-(2-chloro-5-methoxyphenyl)but-3-enoic acid
CID 85222099
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
4-(2-amino-5-chlorophenyl)but-3-enamide
CID 170797582
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid?
The IUPAC name of 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid (CID 170483608) is 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid?
The canonical SMILES for 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid is Nc1c(Cl)cc(Cl)cc1C=CCC(=O)O.
What is the InChIKey of 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid?
The InChIKey is LTOGTZBPOLGHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c11-7-4-6(2-1-3-9(14)15)10(13)8(12)5-7/h1-2,4-5H,3,13H2,(H,14,15).
What are the key properties of 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid?
4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid has a molecular weight of 246.09 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid is sourced from PubChem (CID 170483608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).