2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid

C12H14ClNO2 — CID 170499773

IUPAC2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid
SMILESCc1cc(C=CCCCl)c(N)c(C(=O)O)c1
InChIInChI=1S/C12H14ClNO2/c1-8-6-9(4-2-3-5-13)11(14)10(7-8)12(15)16/h2,4,6-7H,3,5,14H2,1H3,(H,15,16)
InChIKeyHWHMBZIHPVMBQH-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.92
Rot. Bonds4

About 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid

2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid (PubChem CID 170499773) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid
PubChem CID170499773
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid
SMILESCc1cc(C=CCCCl)c(N)c(C(=O)O)c1
InChIInChI=1S/C12H14ClNO2/c1-8-6-9(4-2-3-5-13)11(14)10(7-8)12(15)16/h2,4,6-7H,3,5,14H2,1H3,(H,15,16)
InChIKeyHWHMBZIHPVMBQH-UHFFFAOYSA-N
XLogP2.92
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.92
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

2-amino-3-(3-cyanoprop-1-enyl)-5-methylbenzoic acid
CID 170800329
5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764
2-(4-chlorobut-1-enyl)-4-methylaniline
CID 170498863
4-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499386
5-chloro-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499387
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
CID 170500066
3-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
CID 169466086
6-(4-chlorobut-1-enyl)-4-methylpyridin-2-amine
CID 170498802
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
2-amino-3-bromo-5-methylbenzoic acid
CID 2774400

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid?
The IUPAC name of 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid (CID 170499773) is 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid?
The canonical SMILES for 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid is Cc1cc(C=CCCCl)c(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid?
The InChIKey is HWHMBZIHPVMBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-6-9(4-2-3-5-13)11(14)10(7-8)12(15)16/h2,4,6-7H,3,5,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid?
2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-chlorobut-1-enyl)-5-methylbenzoic acid is sourced from PubChem (CID 170499773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).