4-(2-amino-5-chlorophenyl)but-3-enoic acid

C10H10ClNO2 — CID 91346863

IUPAC4-(2-amino-5-chlorophenyl)but-3-enoic acid
SMILESNc1ccc(Cl)cc1C=CCC(=O)O
InChIInChI=1S/C10H10ClNO2/c11-8-4-5-9(12)7(6-8)2-1-3-10(13)14/h1-2,4-6H,3,12H2,(H,13,14)
InChIKeyFACPSJJNRKXPMA-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.41
Rot. Bonds3

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

4-(2-amino-5-chlorophenyl)but-3-enoic acid (PubChem CID 91346863) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-(2-amino-5-chlorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-amino-5-chlorophenyl)but-3-enoic acid
PubChem CID91346863
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name4-(2-amino-5-chlorophenyl)but-3-enoic acid
SMILESNc1ccc(Cl)cc1C=CCC(=O)O
InChIInChI=1S/C10H10ClNO2/c11-8-4-5-9(12)7(6-8)2-1-3-10(13)14/h1-2,4-6H,3,12H2,(H,13,14)
InChIKeyFACPSJJNRKXPMA-UHFFFAOYSA-N
XLogP2.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.41
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-5-chlorophenyl)but-3-enamide
CID 170797582
4-[2-amino-5-(hydroxymethyl)phenyl]but-3-enoic acid
CID 69165191
4-(2-amino-3,5-dichlorophenyl)but-3-enoic acid
CID 170483608
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
2-(4-aminobut-1-enyl)-4-chloroaniline
CID 170486646
4-(2-amino-4-chlorophenyl)but-3-enamide
CID 170797583
4-(3-amino-6-chloropyridazin-4-yl)but-3-enoic acid
CID 170483355
4-(4-amino-2,3-difluorophenyl)but-3-enoic acid
CID 170483621
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
4-(3,5-dichloro-2-methylphenyl)but-3-enoic acid
CID 70041410
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chlorophenyl)but-3-enoic acid?
The IUPAC name of 4-(2-amino-5-chlorophenyl)but-3-enoic acid (CID 91346863) is 4-(2-amino-5-chlorophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(2-amino-5-chlorophenyl)but-3-enoic acid?
The canonical SMILES for 4-(2-amino-5-chlorophenyl)but-3-enoic acid is Nc1ccc(Cl)cc1C=CCC(=O)O.
What is the InChIKey of 4-(2-amino-5-chlorophenyl)but-3-enoic acid?
The InChIKey is FACPSJJNRKXPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-8-4-5-9(12)7(6-8)2-1-3-10(13)14/h1-2,4-6H,3,12H2,(H,13,14).
What are the key properties of 4-(2-amino-5-chlorophenyl)but-3-enoic acid?
4-(2-amino-5-chlorophenyl)but-3-enoic acid has a molecular weight of 211.65 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chlorophenyl)but-3-enoic acid is sourced from PubChem (CID 91346863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).