4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid

C11H11FN2O5 — CID 80713505

IUPAC4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCOC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O5/c12-8-4-10(14(17)18)7(11(15)16)3-9(8)13-6-1-2-19-5-6/h3-4,6,13H,1-2,5H2,(H,15,16)
InChIKeyZVHCQVMEZXVFBW-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.63
Rot. Bonds4

About 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid

4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid (PubChem CID 80713505) has the molecular formula C11H11FN2O5 and a molecular weight of 270.22 g/mol. Its IUPAC name is 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
PubChem CID80713505
Molecular FormulaC11H11FN2O5
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Name4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid
SMILESO=C(O)c1cc(NC2CCOC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O5/c12-8-4-10(14(17)18)7(11(15)16)3-9(8)13-6-1-2-19-5-6/h3-4,6,13H,1-2,5H2,(H,15,16)
InChIKeyZVHCQVMEZXVFBW-UHFFFAOYSA-N
XLogP1.63
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.63
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

4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189975
2,5-difluoro-4-nitro-N-(oxolan-3-yl)benzamide
CID 113322132
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
4-fluoro-5-[(2-methoxycyclopentyl)amino]-2-nitrobenzoic acid
CID 62087189
4-chloro-2-(oxolan-3-ylamino)benzoic acid
CID 80716241
2-amino-3-fluoro-6-(oxolan-3-ylamino)benzoic acid
CID 83205952
5-cyclobutyloxy-4-fluoro-2-nitrobenzoic acid
CID 62116825
4-bromo-2-(oxolan-3-ylamino)benzoic acid
CID 114907458
5-fluoro-2-nitro-N-(oxolan-3-yl)benzamide
CID 80717470
4-fluoro-2-nitro-5-(pent-4-ynylamino)benzoic acid
CID 106222401
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
2-fluoro-1-N-(oxolan-3-yl)benzene-1,4-diamine
CID 80716587

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid?
The IUPAC name of 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid (CID 80713505) is 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid?
The canonical SMILES for 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid is O=C(O)c1cc(NC2CCOC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid?
The InChIKey is ZVHCQVMEZXVFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5/c12-8-4-10(14(17)18)7(11(15)16)3-9(8)13-6-1-2-19-5-6/h3-4,6,13H,1-2,5H2,(H,15,16).
What are the key properties of 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid?
4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid has a molecular weight of 270.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-5-(oxolan-3-ylamino)benzoic acid is sourced from PubChem (CID 80713505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).