N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C19H16FN3O6 — CID 55363324

IUPACN-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)cc2C1=O
InChIInChI=1S/C19H16FN3O6/c1-29-8-2-7-22-18(25)13-5-3-11(9-14(13)19(22)26)17(24)21-16-10-12(23(27)28)4-6-15(16)20/h3-6,9-10H,2,7-8H2,1H3,(H,21,24)
InChIKeyLJAVGXPDXXFADT-UHFFFAOYSA-N
MW401.35 g/mol
LogP2.62
Rot. Bonds7

About N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 55363324) has the molecular formula C19H16FN3O6 and a molecular weight of 401.35 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID55363324
Molecular FormulaC19H16FN3O6
Molecular Weight401.35 g/mol
Exact Mass401.10
IUPAC NameN-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)cc2C1=O
InChIInChI=1S/C19H16FN3O6/c1-29-8-2-7-22-18(25)13-5-3-11(9-14(13)19(22)26)17(24)21-16-10-12(23(27)28)4-6-15(16)20/h3-6,9-10H,2,7-8H2,1H3,(H,21,24)
InChIKeyLJAVGXPDXXFADT-UHFFFAOYSA-N
XLogP2.62
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320735
N-(2-fluoro-5-nitrophenyl)-4-(methoxymethyl)benzamide
CID 78788740
2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate
CID 7308211
N-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55642775
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55727336
N-(2-fluoro-5-nitrophenyl)-3-methoxy-4-methylbenzamide
CID 134044498
N-(2-ethoxy-3-pyridinyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55678774
2-(3-methoxypropyl)-N-[3-[(2-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4594385
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 2489578
2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 55363324) is N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3F)cc2C1=O.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is LJAVGXPDXXFADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O6/c1-29-8-2-7-22-18(25)13-5-3-11(9-14(13)19(22)26)17(24)21-16-10-12(23(27)28)4-6-15(16)20/h3-6,9-10H,2,7-8H2,1H3,(H,21,24).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 401.35 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 55363324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).