N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide

C17H12FN3O5 — CID 1125833

IUPACN-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide
SMILESCC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccc(F)c1
InChIInChI=1S/C17H12FN3O5/c1-10(22)19(12-4-2-3-11(18)7-12)9-20-16(23)14-6-5-13(21(25)26)8-15(14)17(20)24/h2-8H,9H2,1H3
InChIKeyMRUBVANFGDXUKP-UHFFFAOYSA-N
MW357.30 g/mol
LogP2.34
Rot. Bonds4

About N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide

N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide (PubChem CID 1125833) has the molecular formula C17H12FN3O5 and a molecular weight of 357.30 g/mol. Its IUPAC name is N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide
PubChem CID1125833
Molecular FormulaC17H12FN3O5
Molecular Weight357.30 g/mol
Exact Mass357.08
IUPAC NameN-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide
SMILESCC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccc(F)c1
InChIInChI=1S/C17H12FN3O5/c1-10(22)19(12-4-2-3-11(18)7-12)9-20-16(23)14-6-5-13(21(25)26)8-15(14)17(20)24/h2-8H,9H2,1H3
InChIKeyMRUBVANFGDXUKP-UHFFFAOYSA-N
XLogP2.34
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-[(5-acetamido-1,3-dioxoisoindol-2-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 23938154
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)acetamide
CID 988823
N-(3-acetylphenyl)-N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]acetamide
CID 44722626
N-[(5-bromo-1,3-dioxoisoindol-2-yl)methyl]-N-(4-fluorophenyl)-4-nitrobenzamide
CID 17385252
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide
CID 5031547
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
CID 1177159
(2-chloro-6-fluorophenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796972
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
N-(3-methylsulfanylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2414610
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide (CID 1125833) is N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide is CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide?
The InChIKey is MRUBVANFGDXUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O5/c1-10(22)19(12-4-2-3-11(18)7-12)9-20-16(23)14-6-5-13(21(25)26)8-15(14)17(20)24/h2-8H,9H2,1H3.
What are the key properties of N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide?
N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide has a molecular weight of 357.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-N-[(5-nitro-1,3-dioxoisoindol-2-yl)methyl]acetamide is sourced from PubChem (CID 1125833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).