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

C12H15FN2O5 — CID 107260020

IUPAC4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
SMILESCOc1cc(NC(C)CCC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-7(3-4-12(16)17)14-9-6-11(20-2)10(15(18)19)5-8(9)13/h5-7,14H,3-4H2,1-2H3,(H,16,17)
InChIKeyACSVDOKMIWVCKV-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.41
Rot. Bonds7

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

4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid (PubChem CID 107260020) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
PubChem CID107260020
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
SMILESCOc1cc(NC(C)CCC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-7(3-4-12(16)17)14-9-6-11(20-2)10(15(18)19)5-8(9)13/h5-7,14H,3-4H2,1-2H3,(H,16,17)
InChIKeyACSVDOKMIWVCKV-UHFFFAOYSA-N
XLogP2.41
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
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

N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260388
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288
2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline
CID 75438655
3-(4-fluoro-5-methoxy-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 63598150
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
4-fluoro-5-(4-hydroxybutan-2-ylamino)-2-nitrobenzoic acid
CID 83177095
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
3-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 107259999

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid?
The IUPAC name of 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid (CID 107260020) is 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid.
What is the SMILES notation for 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid?
The canonical SMILES for 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid is COc1cc(NC(C)CCC(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid?
The InChIKey is ACSVDOKMIWVCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-7(3-4-12(16)17)14-9-6-11(20-2)10(15(18)19)5-8(9)13/h5-7,14H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid?
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid has a molecular weight of 286.26 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid is sourced from PubChem (CID 107260020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).