2-(5-fluoro-2-nitroanilino)pentanoic acid

C11H13FN2O4 — CID 62373870

IUPAC2-(5-fluoro-2-nitroanilino)pentanoic acid
SMILESCCCC(Nc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-2-3-8(11(15)16)13-9-6-7(12)4-5-10(9)14(17)18/h4-6,8,13H,2-3H2,1H3,(H,15,16)
InChIKeyIDYAZHUWLPKBRY-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.40
Rot. Bonds6

About 2-(5-fluoro-2-nitroanilino)pentanoic acid

2-(5-fluoro-2-nitroanilino)pentanoic acid (PubChem CID 62373870) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-(5-fluoro-2-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-nitroanilino)pentanoic acid
PubChem CID62373870
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2-(5-fluoro-2-nitroanilino)pentanoic acid
SMILESCCCC(Nc1cc(F)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-2-3-8(11(15)16)13-9-6-7(12)4-5-10(9)14(17)18/h4-6,8,13H,2-3H2,1H3,(H,15,16)
InChIKeyIDYAZHUWLPKBRY-UHFFFAOYSA-N
XLogP2.40
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.40
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

2-(5-fluoro-2-nitroanilino)-4-methylpentanoic acid
CID 62374033
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
4-(5-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 80539498
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
5-fluoro-2-nitro-N-propylaniline
CID 50987928
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
2-(5-fluoro-2-nitroanilino)-3-methylbutanamide
CID 106346093

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-nitroanilino)pentanoic acid?
The IUPAC name of 2-(5-fluoro-2-nitroanilino)pentanoic acid (CID 62373870) is 2-(5-fluoro-2-nitroanilino)pentanoic acid.
What is the SMILES notation for 2-(5-fluoro-2-nitroanilino)pentanoic acid?
The canonical SMILES for 2-(5-fluoro-2-nitroanilino)pentanoic acid is CCCC(Nc1cc(F)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(5-fluoro-2-nitroanilino)pentanoic acid?
The InChIKey is IDYAZHUWLPKBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-2-3-8(11(15)16)13-9-6-7(12)4-5-10(9)14(17)18/h4-6,8,13H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-(5-fluoro-2-nitroanilino)pentanoic acid?
2-(5-fluoro-2-nitroanilino)pentanoic acid has a molecular weight of 256.23 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-nitroanilino)pentanoic acid is sourced from PubChem (CID 62373870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).