3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid

C11H12ClFN2O4 — CID 114089191

IUPAC3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
SMILESCCC(CC(=O)O)Nc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFN2O4/c1-2-6(3-11(16)17)14-9-4-7(12)8(13)5-10(9)15(18)19/h4-6,14H,2-3H2,1H3,(H,16,17)
InChIKeySZSCSOJGYVNAGD-UHFFFAOYSA-N
MW290.68 g/mol
LogP3.05
Rot. Bonds6

About 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid

3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid (PubChem CID 114089191) has the molecular formula C11H12ClFN2O4 and a molecular weight of 290.68 g/mol. Its IUPAC name is 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
PubChem CID114089191
Molecular FormulaC11H12ClFN2O4
Molecular Weight290.68 g/mol
Exact Mass290.05
IUPAC Name3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
SMILESCCC(CC(=O)O)Nc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFN2O4/c1-2-6(3-11(16)17)14-9-4-7(12)8(13)5-10(9)15(18)19/h4-6,14H,2-3H2,1H3,(H,16,17)
InChIKeySZSCSOJGYVNAGD-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

3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
CID 83005286
2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
2-chloro-4-(1-hydroxybutan-2-ylamino)-5-nitrophenol
CID 70468418
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
3-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylbutanoic acid
CID 66115704
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
2-(4,5-dichloro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078952

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid?
The IUPAC name of 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid (CID 114089191) is 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid.
What is the SMILES notation for 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid?
The canonical SMILES for 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid is CCC(CC(=O)O)Nc1cc(Cl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid?
The InChIKey is SZSCSOJGYVNAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O4/c1-2-6(3-11(16)17)14-9-4-7(12)8(13)5-10(9)15(18)19/h4-6,14H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid?
3-(5-chloro-4-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 3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid is sourced from PubChem (CID 114089191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).