N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

C21H12FN3O5 — CID 1014239

IUPACN-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C21H12FN3O5/c22-13-5-7-14(8-6-13)23-19(26)12-4-9-17-18(10-12)21(28)24(20(17)27)15-2-1-3-16(11-15)25(29)30/h1-11H,(H,23,26)
InChIKeyVJAFHMMICYIPCM-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.79
Rot. Bonds4

About N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide

N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 1014239) has the molecular formula C21H12FN3O5 and a molecular weight of 405.34 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID1014239
Molecular FormulaC21H12FN3O5
Molecular Weight405.34 g/mol
Exact Mass405.08
IUPAC NameN-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C21H12FN3O5/c22-13-5-7-14(8-6-13)23-19(26)12-4-9-17-18(10-12)21(28)24(20(17)27)15-2-1-3-16(11-15)25(29)30/h1-11H,(H,23,26)
InChIKeyVJAFHMMICYIPCM-UHFFFAOYSA-N
XLogP3.79
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1083287
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
N-(4,5-dihydro-1,3-thiazol-2-yl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9322343
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
N-(3-nitrophenyl)-1,3-dioxo-2-(4-phenyldiazenylphenyl)isoindole-5-carboxamide
CID 3094268
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
CID 17341861
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide (CID 1014239) is N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is O=C(Nc1ccc(F)cc1)c1ccc2c(c1)C(=O)N(c1cccc([N+](=O)[O-])c1)C2=O.
What is the InChIKey of N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is VJAFHMMICYIPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FN3O5/c22-13-5-7-14(8-6-13)23-19(26)12-4-9-17-18(10-12)21(28)24(20(17)27)15-2-1-3-16(11-15)25(29)30/h1-11H,(H,23,26).
What are the key properties of N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide?
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 405.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 1014239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).