2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid

C10H13ClN2O3 — CID 90464464

IUPAC2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid
SMILESCC/C(Cl)=C\c1nc(OCC(=O)O)[nH]c1C
InChIInChI=1S/C10H13ClN2O3/c1-3-7(11)4-8-6(2)12-10(13-8)16-5-9(14)15/h4H,3,5H2,1-2H3,(H,12,13)(H,14,15)/b7-4+
InChIKeyPHWDDKBVANBBDC-QPJJXVBHSA-N
MW244.68 g/mol
LogP2.17
Rot. Bonds5

About 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid

2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid (PubChem CID 90464464) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid
PubChem CID90464464
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid
SMILESCC/C(Cl)=C\c1nc(OCC(=O)O)[nH]c1C
InChIInChI=1S/C10H13ClN2O3/c1-3-7(11)4-8-6(2)12-10(13-8)16-5-9(14)15/h4H,3,5H2,1-2H3,(H,12,13)(H,14,15)/b7-4+
InChIKeyPHWDDKBVANBBDC-QPJJXVBHSA-N
XLogP2.17
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid?
The IUPAC name of 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid (CID 90464464) is 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid?
The canonical SMILES for 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid is CC/C(Cl)=C\c1nc(OCC(=O)O)[nH]c1C.
What is the InChIKey of 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid?
The InChIKey is PHWDDKBVANBBDC-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-3-7(11)4-8-6(2)12-10(13-8)16-5-9(14)15/h4H,3,5H2,1-2H3,(H,12,13)(H,14,15)/b7-4+.
What are the key properties of 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid?
2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid has a molecular weight of 244.68 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-chlorobut-1-enyl]-5-methyl-1H-imidazol-2-yl]oxy]acetic acid is sourced from PubChem (CID 90464464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).