4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile

C13H13N5O2 — CID 4285583

IUPAC4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCN1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13N5O2/c1-16-2-4-17(5-3-16)12-6-10(8-14)11(9-15)7-13(12)18(19)20/h6-7H,2-5H2,1H3
InChIKeySTRLPRVVGFONBP-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.09
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile

4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 4285583) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID4285583
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCN1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13N5O2/c1-16-2-4-17(5-3-16)12-6-10(8-14)11(9-15)7-13(12)18(19)20/h6-7H,2-5H2,1H3
InChIKeySTRLPRVVGFONBP-UHFFFAOYSA-N
XLogP1.09
TPSA97.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.09
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

4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
CID 40560319
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325
1-[2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 58638493
1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 2950306
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-nitrophenyl]methanimine oxide
CID 44629877

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile (CID 4285583) is 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile is CN1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is STRLPRVVGFONBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-16-2-4-17(5-3-16)12-6-10(8-14)11(9-15)7-13(12)18(19)20/h6-7H,2-5H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile?
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 271.28 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 4285583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).