3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile

C12H15N5O2 — CID 114794553

IUPAC3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCC2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c13-8-9-3-6-15-12(11(9)17(18)19)16-7-4-10-2-1-5-14-10/h3,6,10,14H,1-2,4-5,7H2,(H,15,16)
InChIKeyMQIHHONOCNVAAQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.42
Rot. Bonds5

About 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile

3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile (PubChem CID 114794553) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile
PubChem CID114794553
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(NCCC2CCCN2)c1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c13-8-9-3-6-15-12(11(9)17(18)19)16-7-4-10-2-1-5-14-10/h3,6,10,14H,1-2,4-5,7H2,(H,15,16)
InChIKeyMQIHHONOCNVAAQ-UHFFFAOYSA-N
XLogP1.42
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.42
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

4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 104972861
2-[2-(1-methylpiperidin-4-yl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 115697038
2-[2-(3-methylcyclohexyl)ethylamino]-3-nitropyridine-4-carbonitrile
CID 80712425
3-nitro-2-(2-piperidin-4-yloxyethylamino)pyridine-4-carbonitrile
CID 82795197
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]quinolin-6-amine
CID 104972848
3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile
CID 107488895
2-(cyclobutylamino)-3-nitropyridine-4-carbonitrile
CID 80712109
3-nitro-2-(pent-4-ynylamino)pyridine-4-carbonitrile
CID 113257427
3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
CID 115696994
3-nitro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethylamino)pyridine-4-carbonitrile
CID 75380583
5-nitro-N-(2-pyrrolidin-2-ylethyl)pyrimidin-2-amine
CID 114794411

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile?
The IUPAC name of 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile (CID 114794553) is 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile?
The canonical SMILES for 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile is N#Cc1ccnc(NCCC2CCCN2)c1[N+](=O)[O-].
What is the InChIKey of 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile?
The InChIKey is MQIHHONOCNVAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c13-8-9-3-6-15-12(11(9)17(18)19)16-7-4-10-2-1-5-14-10/h3,6,10,14H,1-2,4-5,7H2,(H,15,16).
What are the key properties of 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile?
3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(2-pyrrolidin-2-ylethylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 114794553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).