1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione

C12H10N4O6 — CID 18990

IUPAC1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione
SMILESCN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3
InChIKeyQPYAUURPGVXHFK-UHFFFAOYSA-N
MW306.23 g/mol
LogP1.00
Rot. Bonds4

About 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione

1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione (PubChem CID 18990) has the molecular formula C12H10N4O6 and a molecular weight of 306.23 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione
PubChem CID18990
Molecular FormulaC12H10N4O6
Molecular Weight306.23 g/mol
Exact Mass306.06
IUPAC Name1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione
SMILESCN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3
InChIKeyQPYAUURPGVXHFK-UHFFFAOYSA-N
XLogP1.00
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione (CID 18990) is 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione is CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione?
The InChIKey is QPYAUURPGVXHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O6/c1-13(2)12-8(15(19)20)5-7(6-9(12)16(21)22)14-10(17)3-4-11(14)18/h3-6H,1-2H3.
What are the key properties of 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione?
1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione has a molecular weight of 306.23 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3,5-dinitrophenyl]pyrrole-2,5-dione is sourced from PubChem (CID 18990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).