2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile

C11H13N5O2 — CID 82813658

IUPAC2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCNC1CCN(c2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H13N5O2/c1-13-9-3-5-15(7-9)11-10(16(17)18)8(6-12)2-4-14-11/h2,4,9,13H,3,5,7H2,1H3
InChIKeyBJYOMAGJNWLKTM-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.66
Rot. Bonds3

About 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile

2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile (PubChem CID 82813658) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
PubChem CID82813658
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile
SMILESCNC1CCN(c2nccc(C#N)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H13N5O2/c1-13-9-3-5-15(7-9)11-10(16(17)18)8(6-12)2-4-14-11/h2,4,9,13H,3,5,7H2,1H3
InChIKeyBJYOMAGJNWLKTM-UHFFFAOYSA-N
XLogP0.66
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile (CID 82813658) is 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile is CNC1CCN(c2nccc(C#N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
The InChIKey is BJYOMAGJNWLKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-13-9-3-5-15(7-9)11-10(16(17)18)8(6-12)2-4-14-11/h2,4,9,13H,3,5,7H2,1H3.
What are the key properties of 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile?
2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile has a molecular weight of 247.26 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)pyrrolidin-1-yl]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 82813658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).