3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione

C21H20N4O4 — CID 110585363

IUPAC3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C21H20N4O4/c1-4-13-24-20(26)18(14-5-9-17(10-6-14)25(28)29)19(21(24)27)22-15-7-11-16(12-8-15)23(2)3/h4-12,22H,1,13H2,2-3H3
InChIKeyYOHIWMFLXMWRBI-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.04
Rot. Bonds7

About 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione

3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110585363) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110585363
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C21H20N4O4/c1-4-13-24-20(26)18(14-5-9-17(10-6-14)25(28)29)19(21(24)27)22-15-7-11-16(12-8-15)23(2)3/h4-12,22H,1,13H2,2-3H3
InChIKeyYOHIWMFLXMWRBI-UHFFFAOYSA-N
XLogP3.04
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione (CID 110585363) is 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is YOHIWMFLXMWRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-4-13-24-20(26)18(14-5-9-17(10-6-14)25(28)29)19(21(24)27)22-15-7-11-16(12-8-15)23(2)3/h4-12,22H,1,13H2,2-3H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 392.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110585363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).