1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid

C10H5ClF2N2O2 — CID 71255690

IUPAC1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2c(F)ccc(Cl)c2F)cn1
InChIInChI=1S/C10H5ClF2N2O2/c11-5-1-2-6(12)9(8(5)13)15-3-7(10(16)17)14-4-15/h1-4H,(H,16,17)
InChIKeyPKZTVRMJELALCF-UHFFFAOYSA-N
MW258.61 g/mol
LogP2.50
Rot. Bonds2

About 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid

1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid (PubChem CID 71255690) has the molecular formula C10H5ClF2N2O2 and a molecular weight of 258.61 g/mol. Its IUPAC name is 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid
PubChem CID71255690
Molecular FormulaC10H5ClF2N2O2
Molecular Weight258.61 g/mol
Exact Mass258.00
IUPAC Name1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2c(F)ccc(Cl)c2F)cn1
InChIInChI=1S/C10H5ClF2N2O2/c11-5-1-2-6(12)9(8(5)13)15-3-7(10(16)17)14-4-15/h1-4H,(H,16,17)
InChIKeyPKZTVRMJELALCF-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.61
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid (CID 71255690) is 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid is O=C(O)c1cn(-c2c(F)ccc(Cl)c2F)cn1.
What is the InChIKey of 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is PKZTVRMJELALCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF2N2O2/c11-5-1-2-6(12)9(8(5)13)15-3-7(10(16)17)14-4-15/h1-4H,(H,16,17).
What are the key properties of 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid?
1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 258.61 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,6-difluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71255690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).