2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid

C9H9FN2O4 — CID 107350087

IUPAC2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H9FN2O4/c10-9-6(4-11-5-8(13)14)2-1-3-7(9)12(15)16/h1-3,11H,4-5H2,(H,13,14)
InChIKeyPCLFMNFFOUOXOX-UHFFFAOYSA-N
MW228.18 g/mol
LogP0.91
Rot. Bonds5

About 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid

2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid (PubChem CID 107350087) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
PubChem CID107350087
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid
SMILESO=C(O)CNCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H9FN2O4/c10-9-6(4-11-5-8(13)14)2-1-3-7(9)12(15)16/h1-3,11H,4-5H2,(H,13,14)
InChIKeyPCLFMNFFOUOXOX-UHFFFAOYSA-N
XLogP0.91
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 50.91
H-Bond Donors ≤ 52
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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Related Compounds

N-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetamide
CID 107348962
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-propylacetamide
CID 107348960
3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 107350213
1-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylpropan-2-ol
CID 107349234
3-[(2-fluoro-3-nitrophenyl)methylamino]propane-1,2-diol
CID 107349266
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887
3-[(2-fluoro-3-nitrophenyl)methylamino]-N-propan-2-ylpropanamide
CID 107349417
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 107348064
4-[(2-fluoro-3-nitrophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 106146699
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid?
The IUPAC name of 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid (CID 107350087) is 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid.
What is the SMILES notation for 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid?
The canonical SMILES for 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid is O=C(O)CNCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid?
The InChIKey is PCLFMNFFOUOXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O4/c10-9-6(4-11-5-8(13)14)2-1-3-7(9)12(15)16/h1-3,11H,4-5H2,(H,13,14).
What are the key properties of 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid?
2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid has a molecular weight of 228.18 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3-nitrophenyl)methylamino]acetic acid is sourced from PubChem (CID 107350087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).