4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid

C16H13F2N3O5 — CID 157246519

IUPAC4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid
SMILESCc1c(C(=O)O)cc(F)cc1[N+](=O)[O-].Nc1cc(F)cc2c1CNC2=O
InChIInChI=1S/C8H7FN2O.C8H6FNO4/c9-4-1-5-6(7(10)2-4)3-11-8(5)12;1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h1-2H,3,10H2,(H,11,12);2-3H,1H3,(H,11,12)
InChIKeyAVVJHSMICODUOP-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.39
Rot. Bonds2

About 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid

4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid (PubChem CID 157246519) has the molecular formula C16H13F2N3O5 and a molecular weight of 365.29 g/mol. Its IUPAC name is 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid
PubChem CID157246519
Molecular FormulaC16H13F2N3O5
Molecular Weight365.29 g/mol
Exact Mass365.08
IUPAC Name4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid
SMILESCc1c(C(=O)O)cc(F)cc1[N+](=O)[O-].Nc1cc(F)cc2c1CNC2=O
InChIInChI=1S/C8H7FN2O.C8H6FNO4/c9-4-1-5-6(7(10)2-4)3-11-8(5)12;1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h1-2H,3,10H2,(H,11,12);2-3H,1H3,(H,11,12)
InChIKeyAVVJHSMICODUOP-UHFFFAOYSA-N
XLogP2.39
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid?
The IUPAC name of 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid (CID 157246519) is 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid?
The canonical SMILES for 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid is Cc1c(C(=O)O)cc(F)cc1[N+](=O)[O-].Nc1cc(F)cc2c1CNC2=O.
What is the InChIKey of 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid?
The InChIKey is AVVJHSMICODUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FN2O.C8H6FNO4/c9-4-1-5-6(7(10)2-4)3-11-8(5)12;1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h1-2H,3,10H2,(H,11,12);2-3H,1H3,(H,11,12).
What are the key properties of 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid?
4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid has a molecular weight of 365.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-fluoro-2,3-dihydroisoindol-1-one;5-fluoro-2-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 157246519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).