2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid

C13H14ClNO3 — CID 170500261

IUPAC2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1C=CCCCl
InChIInChI=1S/C13H14ClNO3/c14-8-4-3-6-10-5-1-2-7-11(10)13(18)15-9-12(16)17/h1-3,5-7H,4,8-9H2,(H,15,18)(H,16,17)
InChIKeyNFQIWGIUMVFQFE-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.14
Rot. Bonds6

About 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid

2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid (PubChem CID 170500261) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid
PubChem CID170500261
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1C=CCCCl
InChIInChI=1S/C13H14ClNO3/c14-8-4-3-6-10-5-1-2-7-11(10)13(18)15-9-12(16)17/h1-3,5-7H,4,8-9H2,(H,15,18)(H,16,17)
InChIKeyNFQIWGIUMVFQFE-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid (CID 170500261) is 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccccc1C=CCCCl.
What is the InChIKey of 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid?
The InChIKey is NFQIWGIUMVFQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-8-4-3-6-10-5-1-2-7-11(10)13(18)15-9-12(16)17/h1-3,5-7H,4,8-9H2,(H,15,18)(H,16,17).
What are the key properties of 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid?
2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid has a molecular weight of 267.71 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorobut-1-enyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 170500261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).