2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid

C11H12ClFN2O4 — CID 66078528

IUPAC2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
SMILESCCCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12ClFN2O4/c1-2-3-8(11(16)17)14-9-5-7(13)6(12)4-10(9)15(18)19/h4-5,8,14H,2-3H2,1H3,(H,16,17)
InChIKeyMFYASWCWEQCNIY-UHFFFAOYSA-N
MW290.68 g/mol
LogP3.05
Rot. Bonds6

About 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid

2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid (PubChem CID 66078528) has the molecular formula C11H12ClFN2O4 and a molecular weight of 290.68 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
PubChem CID66078528
Molecular FormulaC11H12ClFN2O4
Molecular Weight290.68 g/mol
Exact Mass290.05
IUPAC Name2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
SMILESCCCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12ClFN2O4/c1-2-3-8(11(16)17)14-9-5-7(13)6(12)4-10(9)15(18)19/h4-5,8,14H,2-3H2,1H3,(H,16,17)
InChIKeyMFYASWCWEQCNIY-UHFFFAOYSA-N
XLogP3.05
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.68
LogP ≤ 53.05
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-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952
3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
CID 114089191
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
(2R)-2-[(4-fluoro-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564868
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 66076599
2-[(5-methyl-3-nitro-2-pyridinyl)amino]pentanoic acid
CID 66278043

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid (CID 66078528) is 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid is CCCC(Nc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid?
The InChIKey is MFYASWCWEQCNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O4/c1-2-3-8(11(16)17)14-9-5-7(13)6(12)4-10(9)15(18)19/h4-5,8,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid?
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid has a molecular weight of 290.68 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid is sourced from PubChem (CID 66078528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).