2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid

C11H12FN3O5 — CID 103591117

IUPAC2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
SMILESCc1cc(NCC(=O)NCC(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FN3O5/c1-6-2-8(9(15(19)20)3-7(6)12)13-4-10(16)14-5-11(17)18/h2-3,13H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyNZZPFEMHERUSJB-UHFFFAOYSA-N
MW285.23 g/mol
LogP0.66
Rot. Bonds6

About 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid

2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid (PubChem CID 103591117) has the molecular formula C11H12FN3O5 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
PubChem CID103591117
Molecular FormulaC11H12FN3O5
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid
SMILESCc1cc(NCC(=O)NCC(=O)O)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12FN3O5/c1-6-2-8(9(15(19)20)3-7(6)12)13-4-10(16)14-5-11(17)18/h2-3,13H,4-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyNZZPFEMHERUSJB-UHFFFAOYSA-N
XLogP0.66
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
2-[[2-(5-chloro-2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 115555372
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 43465699
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2-[[2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetyl]amino]acetic acid
CID 83269694
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
sodium;2-(4-chloro-5-methyl-2-nitroanilino)acetic acid;hydride
CID 173276187
2-(4-bromo-5-fluoro-2-nitroanilino)-N-ethylacetamide
CID 66112618
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
CID 103591201

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid (CID 103591117) is 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid is Cc1cc(NCC(=O)NCC(=O)O)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid?
The InChIKey is NZZPFEMHERUSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O5/c1-6-2-8(9(15(19)20)3-7(6)12)13-4-10(16)14-5-11(17)18/h2-3,13H,4-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid?
2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid has a molecular weight of 285.23 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluoro-5-methyl-2-nitroanilino)acetyl]amino]acetic acid is sourced from PubChem (CID 103591117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).