2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid

C12H14FN3O4 — CID 104700116

IUPAC2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
SMILESO=C(O)c1cc(NN2CCCCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN3O4/c13-9-7-11(16(19)20)10(6-8(9)12(17)18)14-15-4-2-1-3-5-15/h6-7,14H,1-5H2,(H,17,18)
InChIKeyPGTQBRLEVNBYOL-UHFFFAOYSA-N
MW283.26 g/mol
LogP2.24
Rot. Bonds4

About 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid

2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid (PubChem CID 104700116) has the molecular formula C12H14FN3O4 and a molecular weight of 283.26 g/mol. Its IUPAC name is 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
PubChem CID104700116
Molecular FormulaC12H14FN3O4
Molecular Weight283.26 g/mol
Exact Mass283.10
IUPAC Name2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid
SMILESO=C(O)c1cc(NN2CCCCC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14FN3O4/c13-9-7-11(16(19)20)10(6-8(9)12(17)18)14-15-4-2-1-3-5-15/h6-7,14H,1-5H2,(H,17,18)
InChIKeyPGTQBRLEVNBYOL-UHFFFAOYSA-N
XLogP2.24
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 52.24
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-5-hydrazinyl-2-nitro-N-piperidin-1-ylbenzamide
CID 83016957
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
5-[(1-amino-1-oxopropan-2-yl)amino]-2-fluoro-4-nitrobenzoic acid
CID 113442894
5-but-3-ynoxy-2-fluoro-4-nitrobenzoic acid
CID 106794662
N-(5-methoxy-2-nitrophenyl)piperidin-1-amine
CID 83026142
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
2-fluoro-5-(2-methylpentan-3-ylamino)-4-nitrobenzoic acid
CID 104699807
N-methyl-4-nitro-3-(piperidin-1-ylamino)benzamide
CID 83026041
5-chloro-2-(piperidin-1-ylamino)benzoic acid
CID 83015368
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-1-amine
CID 9311427
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid?
The IUPAC name of 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid (CID 104700116) is 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid.
What is the SMILES notation for 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid?
The canonical SMILES for 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid is O=C(O)c1cc(NN2CCCCC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid?
The InChIKey is PGTQBRLEVNBYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4/c13-9-7-11(16(19)20)10(6-8(9)12(17)18)14-15-4-2-1-3-5-15/h6-7,14H,1-5H2,(H,17,18).
What are the key properties of 2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid?
2-fluoro-4-nitro-5-(piperidin-1-ylamino)benzoic acid has a molecular weight of 283.26 g/mol, XLogP of 2.24, 4 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-(piperidin-1-ylamino)benzoic acid is sourced from PubChem (CID 104700116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).