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

C12H11N5O6 — CID 174881597

IUPAC1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione
SMILESCN(C)c1c([N+](=O)[O-])cc(NN2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O6/c1-14(2)12-8(16(20)21)5-7(6-9(12)17(22)23)13-15-10(18)3-4-11(15)19/h3-6,13H,1-2H3
InChIKeyIIMFKRVFEKIVBX-UHFFFAOYSA-N
MW321.25 g/mol
LogP0.82
Rot. Bonds5

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

1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione (PubChem CID 174881597) has the molecular formula C12H11N5O6 and a molecular weight of 321.25 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione
PubChem CID174881597
Molecular FormulaC12H11N5O6
Molecular Weight321.25 g/mol
Exact Mass321.07
IUPAC Name1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione
SMILESCN(C)c1c([N+](=O)[O-])cc(NN2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O6/c1-14(2)12-8(16(20)21)5-7(6-9(12)17(22)23)13-15-10(18)3-4-11(15)19/h3-6,13H,1-2H3
InChIKeyIIMFKRVFEKIVBX-UHFFFAOYSA-N
XLogP0.82
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-dinitroanilino]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione (CID 174881597) is 1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione is CN(C)c1c([N+](=O)[O-])cc(NN2C(=O)C=CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione?
The InChIKey is IIMFKRVFEKIVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O6/c1-14(2)12-8(16(20)21)5-7(6-9(12)17(22)23)13-15-10(18)3-4-11(15)19/h3-6,13H,1-2H3.
What are the key properties of 1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione?
1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione has a molecular weight of 321.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)-3,5-dinitroanilino]pyrrole-2,5-dione is sourced from PubChem (CID 174881597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).