2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid

C9H9FN2O2 — CID 155206862

IUPAC2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid
SMILES[H]/N=C(\C(=O)O)c1c(C)ccc(F)c1N
InChIInChI=1S/C9H9FN2O2/c1-4-2-3-5(10)7(11)6(4)8(12)9(13)14/h2-3,12H,11H2,1H3,(H,13,14)/b12-8-
InChIKeyKQMQKVDYZIIRFX-WQLSENKSSA-N
MW196.18 g/mol
LogP1.17
Rot. Bonds2

About 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid

2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid (PubChem CID 155206862) has the molecular formula C9H9FN2O2 and a molecular weight of 196.18 g/mol. Its IUPAC name is 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid.

Molecular Properties

Compound Name2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid
PubChem CID155206862
Molecular FormulaC9H9FN2O2
Molecular Weight196.18 g/mol
Exact Mass196.06
IUPAC Name2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid
SMILES[H]/N=C(\C(=O)O)c1c(C)ccc(F)c1N
InChIInChI=1S/C9H9FN2O2/c1-4-2-3-5(10)7(11)6(4)8(12)9(13)14/h2-3,12H,11H2,1H3,(H,13,14)/b12-8-
InChIKeyKQMQKVDYZIIRFX-WQLSENKSSA-N
XLogP1.17
TPSA87.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid?
The IUPAC name of 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid (CID 155206862) is 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid.
What is the SMILES notation for 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid?
The canonical SMILES for 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid is [H]/N=C(\C(=O)O)c1c(C)ccc(F)c1N.
What is the InChIKey of 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid?
The InChIKey is KQMQKVDYZIIRFX-WQLSENKSSA-N. The full InChI is InChI=1S/C9H9FN2O2/c1-4-2-3-5(10)7(11)6(4)8(12)9(13)14/h2-3,12H,11H2,1H3,(H,13,14)/b12-8-.
What are the key properties of 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid?
2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid has a molecular weight of 196.18 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-fluoro-6-methylphenyl)-2-iminoacetic acid is sourced from PubChem (CID 155206862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).