2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile

C14H19N5O2 — CID 80711380

IUPAC2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(CNc1nccc(C#N)c1[N+](=O)[O-])CN1CCCC1
InChIInChI=1S/C14H19N5O2/c1-11(10-18-6-2-3-7-18)9-17-14-13(19(20)21)12(8-15)4-5-16-14/h4-5,11H,2-3,6-7,9-10H2,1H3,(H,16,17)
InChIKeyIWAVHQLRYMKBOX-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.01
Rot. Bonds6

About 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile

2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile (PubChem CID 80711380) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
PubChem CID80711380
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile
SMILESCC(CNc1nccc(C#N)c1[N+](=O)[O-])CN1CCCC1
InChIInChI=1S/C14H19N5O2/c1-11(10-18-6-2-3-7-18)9-17-14-13(19(20)21)12(8-15)4-5-16-14/h4-5,11H,2-3,6-7,9-10H2,1H3,(H,16,17)
InChIKeyIWAVHQLRYMKBOX-UHFFFAOYSA-N
XLogP2.01
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.01
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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Related Compounds

2-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitropyridine-4-carbonitrile
CID 102914019
6-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 62994227
6-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471625
2-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-(2-methylpropyl)acetamide
CID 115697028
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 62994385
3-nitro-2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-4-carbonitrile
CID 115696994
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 106108642
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106170893
3-[(4-cyano-3-nitro-2-pyridinyl)amino]-N-propan-2-ylpropanamide
CID 115697003
2-[(1-ethylpiperidin-3-yl)amino]-3-nitropyridine-4-carbonitrile
CID 80719136
2-(cyclopropylmethylamino)-3-nitropyridine-4-carbonitrile
CID 80718010
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]pyrimidine-4-carbonitrile
CID 107544433

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The IUPAC name of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile (CID 80711380) is 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The canonical SMILES for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile is CC(CNc1nccc(C#N)c1[N+](=O)[O-])CN1CCCC1.
What is the InChIKey of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile?
The InChIKey is IWAVHQLRYMKBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-11(10-18-6-2-3-7-18)9-17-14-13(19(20)21)12(8-15)4-5-16-14/h4-5,11H,2-3,6-7,9-10H2,1H3,(H,16,17).
What are the key properties of 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile?
2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile has a molecular weight of 289.34 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-3-nitropyridine-4-carbonitrile is sourced from PubChem (CID 80711380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).