4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid

C11H10FN3O5 — CID 106189975

IUPAC4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
SMILESO=C1CC(Nc2cc(C(=O)O)c([N+](=O)[O-])cc2F)CN1
InChIInChI=1S/C11H10FN3O5/c12-7-3-9(15(19)20)6(11(17)18)2-8(7)14-5-1-10(16)13-4-5/h2-3,5,14H,1,4H2,(H,13,16)(H,17,18)
InChIKeyHWRPCGJIPDHGCR-UHFFFAOYSA-N
MW283.22 g/mol
LogP0.73
Rot. Bonds4

About 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid

4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid (PubChem CID 106189975) has the molecular formula C11H10FN3O5 and a molecular weight of 283.22 g/mol. Its IUPAC name is 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
PubChem CID106189975
Molecular FormulaC11H10FN3O5
Molecular Weight283.22 g/mol
Exact Mass283.06
IUPAC Name4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
SMILESO=C1CC(Nc2cc(C(=O)O)c([N+](=O)[O-])cc2F)CN1
InChIInChI=1S/C11H10FN3O5/c12-7-3-9(15(19)20)6(11(17)18)2-8(7)14-5-1-10(16)13-4-5/h2-3,5,14H,1,4H2,(H,13,16)(H,17,18)
InChIKeyHWRPCGJIPDHGCR-UHFFFAOYSA-N
XLogP0.73
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 50.73
H-Bond Donors ≤ 53
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-(oxolan-3-ylamino)benzoic acid
CID 80713505
5-chloro-2-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189904
N-methyl-3-nitro-4-[(5-oxopyrrolidin-3-yl)amino]benzamide
CID 103952523
3-nitro-4-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661070
2-nitro-5-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661251
5-nitro-2-[(6-oxopiperidin-3-yl)amino]benzoic acid
CID 63661956
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
5-chloro-2-nitro-N-(5-oxopyrrolidin-3-yl)benzamide
CID 113358036
4-[(2-methyl-6-nitro-1,3-benzothiazol-5-yl)amino]pyrrolidin-2-one
CID 106192153
4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one
CID 106183585
4-[(5-nitroquinolin-8-yl)amino]pyrrolidin-2-one
CID 46238574

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid?
The IUPAC name of 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid (CID 106189975) is 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid is O=C1CC(Nc2cc(C(=O)O)c([N+](=O)[O-])cc2F)CN1.
What is the InChIKey of 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid?
The InChIKey is HWRPCGJIPDHGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O5/c12-7-3-9(15(19)20)6(11(17)18)2-8(7)14-5-1-10(16)13-4-5/h2-3,5,14H,1,4H2,(H,13,16)(H,17,18).
What are the key properties of 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid?
4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid has a molecular weight of 283.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid is sourced from PubChem (CID 106189975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).