3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione

C11H9Cl2N3O2 — CID 16654825

IUPAC3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione
SMILESCN(C)C1=C(Cl)C(=O)N(c2ccnc(Cl)c2)C1=O
InChIInChI=1S/C11H9Cl2N3O2/c1-15(2)9-8(13)10(17)16(11(9)18)6-3-4-14-7(12)5-6/h3-5H,1-2H3
InChIKeyLBUSPCWOFYFLQC-UHFFFAOYSA-N
MW286.12 g/mol
LogP1.62
Rot. Bonds2

About 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione

3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione (PubChem CID 16654825) has the molecular formula C11H9Cl2N3O2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione
PubChem CID16654825
Molecular FormulaC11H9Cl2N3O2
Molecular Weight286.12 g/mol
Exact Mass285.01
IUPAC Name3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione
SMILESCN(C)C1=C(Cl)C(=O)N(c2ccnc(Cl)c2)C1=O
InChIInChI=1S/C11H9Cl2N3O2/c1-15(2)9-8(13)10(17)16(11(9)18)6-3-4-14-7(12)5-6/h3-5H,1-2H3
InChIKeyLBUSPCWOFYFLQC-UHFFFAOYSA-N
XLogP1.62
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione (CID 16654825) is 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione is CN(C)C1=C(Cl)C(=O)N(c2ccnc(Cl)c2)C1=O.
What is the InChIKey of 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione?
The InChIKey is LBUSPCWOFYFLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2/c1-15(2)9-8(13)10(17)16(11(9)18)6-3-4-14-7(12)5-6/h3-5H,1-2H3.
What are the key properties of 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione?
3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione has a molecular weight of 286.12 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-chloro-4-pyridinyl)-4-(dimethylamino)pyrrole-2,5-dione is sourced from PubChem (CID 16654825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).