2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid

C13H15FN2O5 — CID 104699844

IUPAC2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCC2CCCCO2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O5/c14-10-6-12(16(19)20)11(5-9(10)13(17)18)15-7-8-3-1-2-4-21-8/h5-6,8,15H,1-4,7H2,(H,17,18)
InChIKeyRPHIQAZJAIZCRK-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.41
Rot. Bonds5

About 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid

2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid (PubChem CID 104699844) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
PubChem CID104699844
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NCC2CCCCO2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C13H15FN2O5/c14-10-6-12(16(19)20)11(5-9(10)13(17)18)15-7-8-3-1-2-4-21-8/h5-6,8,15H,1-4,7H2,(H,17,18)
InChIKeyRPHIQAZJAIZCRK-UHFFFAOYSA-N
XLogP2.41
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
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

2-fluoro-4-nitro-5-(oxan-2-ylmethoxy)benzoic acid
CID 104699154
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
3-chloro-5-nitro-2-(oxan-2-ylmethylamino)benzoic acid
CID 107190460
2-fluoro-4-[(2-methylcyclopentyl)methylamino]-5-nitrobenzoic acid
CID 107419006
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
1-[4-[4-fluoro-2-nitro-5-[[(2R)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one
CID 7298302
1-[4-[4-fluoro-2-nitro-5-(oxolan-2-ylmethylamino)phenyl]piperazin-1-yl]propan-1-one
CID 5294973
1-[4-[4-fluoro-2-nitro-5-[[(2S)-oxolan-2-yl]methylamino]phenyl]piperazin-1-yl]propan-1-one
CID 7298301
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
4-fluoro-2-nitro-N-[2-(oxan-2-yl)ethyl]aniline
CID 103990759

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid (CID 104699844) is 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid is O=C(O)c1cc(NCC2CCCCO2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid?
The InChIKey is RPHIQAZJAIZCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c14-10-6-12(16(19)20)11(5-9(10)13(17)18)15-7-8-3-1-2-4-21-8/h5-6,8,15H,1-4,7H2,(H,17,18).
What are the key properties of 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid?
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 104699844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).