1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione

C19H18N4O7 — CID 3775510

IUPAC1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione
SMILESCC(C)Oc1ccc(C2CC(=O)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C19H18N4O7/c1-11(2)30-14-6-3-12(4-7-14)15-10-18(24)21(19(15)25)20-16-8-5-13(22(26)27)9-17(16)23(28)29/h3-9,11,15,20H,10H2,1-2H3
InChIKeyMWQHYFBKDKJTSZ-UHFFFAOYSA-N
MW414.37 g/mol
LogP3.16
Rot. Bonds7

About 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione

1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione (PubChem CID 3775510) has the molecular formula C19H18N4O7 and a molecular weight of 414.37 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione
PubChem CID3775510
Molecular FormulaC19H18N4O7
Molecular Weight414.37 g/mol
Exact Mass414.12
IUPAC Name1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione
SMILESCC(C)Oc1ccc(C2CC(=O)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1
InChIInChI=1S/C19H18N4O7/c1-11(2)30-14-6-3-12(4-7-14)15-10-18(24)21(19(15)25)20-16-8-5-13(22(26)27)9-17(16)23(28)29/h3-9,11,15,20H,10H2,1-2H3
InChIKeyMWQHYFBKDKJTSZ-UHFFFAOYSA-N
XLogP3.16
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione (CID 3775510) is 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione is CC(C)Oc1ccc(C2CC(=O)N(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C2=O)cc1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is MWQHYFBKDKJTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O7/c1-11(2)30-14-6-3-12(4-7-14)15-10-18(24)21(19(15)25)20-16-8-5-13(22(26)27)9-17(16)23(28)29/h3-9,11,15,20H,10H2,1-2H3.
What are the key properties of 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione?
1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 414.37 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-(4-propan-2-yloxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3775510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).