2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile

C11H13N5O2 — CID 171095844

IUPAC2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile
SMILESCN1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C11H13N5O2/c1-14-2-4-15(5-3-14)11-9(7-12)6-10(8-13-11)16(17)18/h6,8H,2-5H2,1H3
InChIKeyVKMPBCOTZNITJV-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.61
Rot. Bonds2

About 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile

2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile (PubChem CID 171095844) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile
PubChem CID171095844
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile
SMILESCN1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C11H13N5O2/c1-14-2-4-15(5-3-14)11-9(7-12)6-10(8-13-11)16(17)18/h6,8H,2-5H2,1H3
InChIKeyVKMPBCOTZNITJV-UHFFFAOYSA-N
XLogP0.61
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.61
H-Bond Donors ≤ 50
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

1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
CID 63124058
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-nitropyridine-3-carbonitrile
CID 112726998
2-[3-(hydroxymethyl)piperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 60677875
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(3,5-dimethylpyrazol-1-yl)-5-nitropyridine-3-carbonitrile
CID 63810217
2-methyl-2-[4-(3-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 63343699
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 102787201
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
2-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 103353691
4,6-bis(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 7584049
5-methyl-6-(4-methylpiperazin-1-yl)pyridine-3-carbonitrile
CID 102544875

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile (CID 171095844) is 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile is CN1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile?
The InChIKey is VKMPBCOTZNITJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-14-2-4-15(5-3-14)11-9(7-12)6-10(8-13-11)16(17)18/h6,8H,2-5H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile?
2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile has a molecular weight of 247.26 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 171095844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).