2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid

C10H10F2N2O4 — CID 115507423

IUPAC2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid
SMILESCCN(CC(=O)O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N2O4/c1-2-13(5-9(15)16)8-4-6(11)3-7(12)10(8)14(17)18/h3-4H,2,5H2,1H3,(H,15,16)
InChIKeyUKSXZYWZHSJIQZ-UHFFFAOYSA-N
MW260.20 g/mol
LogP1.78
Rot. Bonds5

About 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid

2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid (PubChem CID 115507423) has the molecular formula C10H10F2N2O4 and a molecular weight of 260.20 g/mol. Its IUPAC name is 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid
PubChem CID115507423
Molecular FormulaC10H10F2N2O4
Molecular Weight260.20 g/mol
Exact Mass260.06
IUPAC Name2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid
SMILESCCN(CC(=O)O)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N2O4/c1-2-13(5-9(15)16)8-4-6(11)3-7(12)10(8)14(17)18/h3-4H,2,5H2,1H3,(H,15,16)
InChIKeyUKSXZYWZHSJIQZ-UHFFFAOYSA-N
XLogP1.78
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid?
The IUPAC name of 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid (CID 115507423) is 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid.
What is the SMILES notation for 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid?
The canonical SMILES for 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid is CCN(CC(=O)O)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid?
The InChIKey is UKSXZYWZHSJIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O4/c1-2-13(5-9(15)16)8-4-6(11)3-7(12)10(8)14(17)18/h3-4H,2,5H2,1H3,(H,15,16).
What are the key properties of 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid?
2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid has a molecular weight of 260.20 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid is sourced from PubChem (CID 115507423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).