3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile

C11H13N5O2 — CID 103472537

IUPAC3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile
SMILESN#Cc1nc(NCC2CCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c12-5-9-10(16(17)18)1-2-11(15-9)14-7-8-3-4-13-6-8/h1-2,8,13H,3-4,6-7H2,(H,14,15)
InChIKeyFZJHNJZTHLZZBM-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.88
Rot. Bonds4

About 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile

3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile (PubChem CID 103472537) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile
PubChem CID103472537
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile
SMILESN#Cc1nc(NCC2CCNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c12-5-9-10(16(17)18)1-2-11(15-9)14-7-8-3-4-13-6-8/h1-2,8,13H,3-4,6-7H2,(H,14,15)
InChIKeyFZJHNJZTHLZZBM-UHFFFAOYSA-N
XLogP0.88
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
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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Related Compounds

6-[(4-ethylcyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471316
6-(morpholin-2-ylmethylamino)-3-nitropyridine-2-carbonitrile
CID 103472615
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103578031
3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile
CID 103471500
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
6-[3-(cyclopropylamino)propylamino]-3-nitropyridine-2-carbonitrile
CID 103472204
6-(1-cyclopropylbutan-2-ylamino)-3-nitropyridine-2-carbonitrile
CID 103471695
3-nitro-6-[(4-propylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471477
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
3-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 71008351
6-[(1-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471774
4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 80563784

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile?
The IUPAC name of 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile (CID 103472537) is 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile?
The canonical SMILES for 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile is N#Cc1nc(NCC2CCNC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile?
The InChIKey is FZJHNJZTHLZZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-5-9-10(16(17)18)1-2-11(15-9)14-7-8-3-4-13-6-8/h1-2,8,13H,3-4,6-7H2,(H,14,15).
What are the key properties of 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile?
3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile has a molecular weight of 247.26 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6-(pyrrolidin-3-ylmethylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 103472537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).