5-amino-2-(4-chlorobut-1-enyl)benzoic acid

C11H12ClNO2 — CID 170499567

IUPAC5-amino-2-(4-chlorobut-1-enyl)benzoic acid
SMILESNc1ccc(C=CCCCl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClNO2/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15)
InChIKeyNQQKNUPZCBQIJM-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.61
Rot. Bonds4

About 5-amino-2-(4-chlorobut-1-enyl)benzoic acid

5-amino-2-(4-chlorobut-1-enyl)benzoic acid (PubChem CID 170499567) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 5-amino-2-(4-chlorobut-1-enyl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(4-chlorobut-1-enyl)benzoic acid
PubChem CID170499567
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name5-amino-2-(4-chlorobut-1-enyl)benzoic acid
SMILESNc1ccc(C=CCCCl)c(C(=O)O)c1
InChIInChI=1S/C11H12ClNO2/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15)
InChIKeyNQQKNUPZCBQIJM-UHFFFAOYSA-N
XLogP2.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499387
5-amino-2-(3-aminoprop-1-enyl)benzoic acid
CID 169463944
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid
CID 170499773
3-(4-chlorobut-1-enyl)-4-fluoroaniline
CID 170498824
3-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498859
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
CID 170500066
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
4-amino-2-(chloromethyl)benzoic acid
CID 18504952

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(4-chlorobut-1-enyl)benzoic acid?
The IUPAC name of 5-amino-2-(4-chlorobut-1-enyl)benzoic acid (CID 170499567) is 5-amino-2-(4-chlorobut-1-enyl)benzoic acid.
What is the SMILES notation for 5-amino-2-(4-chlorobut-1-enyl)benzoic acid?
The canonical SMILES for 5-amino-2-(4-chlorobut-1-enyl)benzoic acid is Nc1ccc(C=CCCCl)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(4-chlorobut-1-enyl)benzoic acid?
The InChIKey is NQQKNUPZCBQIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-6-2-1-3-8-4-5-9(13)7-10(8)11(14)15/h1,3-5,7H,2,6,13H2,(H,14,15).
What are the key properties of 5-amino-2-(4-chlorobut-1-enyl)benzoic acid?
5-amino-2-(4-chlorobut-1-enyl)benzoic acid has a molecular weight of 225.67 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(4-chlorobut-1-enyl)benzoic acid is sourced from PubChem (CID 170499567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).