2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile

C11H9N5O4 — CID 82813233

IUPAC2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCN1C(=O)CC(Nc2nccc(C#N)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H9N5O4/c1-15-8(17)4-7(11(15)18)14-10-9(16(19)20)6(5-12)2-3-13-10/h2-3,7H,4H2,1H3,(H,13,14)
InChIKeyHIABYWLBZLKFIS-UHFFFAOYSA-N
MW275.22 g/mol
LogP0.03
Rot. Bonds3

About 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile

2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 82813233) has the molecular formula C11H9N5O4 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID82813233
Molecular FormulaC11H9N5O4
Molecular Weight275.22 g/mol
Exact Mass275.07
IUPAC Name2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
SMILESCN1C(=O)CC(Nc2nccc(C#N)c2[N+](=O)[O-])C1=O
InChIInChI=1S/C11H9N5O4/c1-15-8(17)4-7(11(15)18)14-10-9(16(19)20)6(5-12)2-3-13-10/h2-3,7H,4H2,1H3,(H,13,14)
InChIKeyHIABYWLBZLKFIS-UHFFFAOYSA-N
XLogP0.03
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile (CID 82813233) is 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile is CN1C(=O)CC(Nc2nccc(C#N)c2[N+](=O)[O-])C1=O.
What is the InChIKey of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is HIABYWLBZLKFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4/c1-15-8(17)4-7(11(15)18)14-10-9(16(19)20)6(5-12)2-3-13-10/h2-3,7H,4H2,1H3,(H,13,14).
What are the key properties of 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile?
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 275.22 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82813233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).