2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid

C12H15FN2O5 — CID 104699777

IUPAC2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
SMILESCCCN(CCO)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-2-3-14(4-5-16)10-6-8(12(17)18)9(13)7-11(10)15(19)20/h6-7,16H,2-5H2,1H3,(H,17,18)
InChIKeySVLTWNHFHOWPIQ-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.64
Rot. Bonds7

About 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid

2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid (PubChem CID 104699777) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
PubChem CID104699777
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
SMILESCCCN(CCO)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-2-3-14(4-5-16)10-6-8(12(17)18)9(13)7-11(10)15(19)20/h6-7,16H,2-5H2,1H3,(H,17,18)
InChIKeySVLTWNHFHOWPIQ-UHFFFAOYSA-N
XLogP1.64
TPSA103.91 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 ≤ 51.64
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

5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
CID 115776617
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
CID 104699822
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid (CID 104699777) is 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid is CCCN(CCO)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid?
The InChIKey is SVLTWNHFHOWPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-2-3-14(4-5-16)10-6-8(12(17)18)9(13)7-11(10)15(19)20/h6-7,16H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid?
2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid has a molecular weight of 286.26 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 104699777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).