3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione

C18H11F2N3O2 — CID 164968205

IUPAC3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)C=C(Nc3cc(F)c(C)c(F)c3)C2=O)cc1
InChIInChI=1S/C18H11F2N3O2/c1-10-14(19)7-12(8-15(10)20)22-16-9-17(24)23(18(16)25)13-5-3-11(21-2)4-6-13/h3-9,22H,1H3
InChIKeyKCPJXJIBHVMABM-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.69
Rot. Bonds3

About 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione

3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione (PubChem CID 164968205) has the molecular formula C18H11F2N3O2 and a molecular weight of 339.30 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione
PubChem CID164968205
Molecular FormulaC18H11F2N3O2
Molecular Weight339.30 g/mol
Exact Mass339.08
IUPAC Name3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)C=C(Nc3cc(F)c(C)c(F)c3)C2=O)cc1
InChIInChI=1S/C18H11F2N3O2/c1-10-14(19)7-12(8-15(10)20)22-16-9-17(24)23(18(16)25)13-5-3-11(21-2)4-6-13/h3-9,22H,1H3
InChIKeyKCPJXJIBHVMABM-UHFFFAOYSA-N
XLogP3.69
TPSA53.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione (CID 164968205) is 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione is [C-]#[N+]c1ccc(N2C(=O)C=C(Nc3cc(F)c(C)c(F)c3)C2=O)cc1.
What is the InChIKey of 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione?
The InChIKey is KCPJXJIBHVMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O2/c1-10-14(19)7-12(8-15(10)20)22-16-9-17(24)23(18(16)25)13-5-3-11(21-2)4-6-13/h3-9,22H,1H3.
What are the key properties of 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione?
3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione has a molecular weight of 339.30 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-methylanilino)-1-(4-isocyanophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 164968205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).