2-(2-fluoro-4-nitroanilino)pentanoic acid

C11H13FN2O4 — CID 43631350

IUPAC2-(2-fluoro-4-nitroanilino)pentanoic acid
SMILESCCCC(Nc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-2-3-10(11(15)16)13-9-5-4-7(14(17)18)6-8(9)12/h4-6,10,13H,2-3H2,1H3,(H,15,16)
InChIKeyQZQVWYRMFATODN-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.40
Rot. Bonds6

About 2-(2-fluoro-4-nitroanilino)pentanoic acid

2-(2-fluoro-4-nitroanilino)pentanoic acid (PubChem CID 43631350) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is 2-(2-fluoro-4-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name2-(2-fluoro-4-nitroanilino)pentanoic acid
PubChem CID43631350
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Name2-(2-fluoro-4-nitroanilino)pentanoic acid
SMILESCCCC(Nc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C11H13FN2O4/c1-2-3-10(11(15)16)13-9-5-4-7(14(17)18)6-8(9)12/h4-6,10,13H,2-3H2,1H3,(H,15,16)
InChIKeyQZQVWYRMFATODN-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

3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
3-(2-fluoro-4-nitroanilino)pentan-1-ol
CID 113240569
N-(2-fluoro-5-nitrophenyl)-2-methylpentanamide
CID 2905787
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
2-fluoro-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 61472864
6-amino-2-(2,4-dinitroanilino)hexanoic acid;hydrochloride
CID 134346252
3-(2-fluoro-4-nitroanilino)-2-methoxypropanoic acid
CID 106108612
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
3-(ethylamino)-N-(2-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 62837323
2-(2-cyano-4-nitroanilino)-4-methylsulfanylbutanoic acid
CID 78596023

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-nitroanilino)pentanoic acid?
The IUPAC name of 2-(2-fluoro-4-nitroanilino)pentanoic acid (CID 43631350) is 2-(2-fluoro-4-nitroanilino)pentanoic acid.
What is the SMILES notation for 2-(2-fluoro-4-nitroanilino)pentanoic acid?
The canonical SMILES for 2-(2-fluoro-4-nitroanilino)pentanoic acid is CCCC(Nc1ccc([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 2-(2-fluoro-4-nitroanilino)pentanoic acid?
The InChIKey is QZQVWYRMFATODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-2-3-10(11(15)16)13-9-5-4-7(14(17)18)6-8(9)12/h4-6,10,13H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-(2-fluoro-4-nitroanilino)pentanoic acid?
2-(2-fluoro-4-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-(2-fluoro-4-nitroanilino)pentanoic acid is sourced from PubChem (CID 43631350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).