5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile

C12H14N4O2 — CID 115500018

IUPAC5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
SMILESCC1CN(c2ccc([N+](=O)[O-])c(C#N)c2)CCN1
InChIInChI=1S/C12H14N4O2/c1-9-8-15(5-4-14-9)11-2-3-12(16(17)18)10(6-11)7-13/h2-3,6,9,14H,4-5,8H2,1H3
InChIKeyNBIVPIZRPVIZSV-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.26
Rot. Bonds2

About 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile

5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile (PubChem CID 115500018) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
PubChem CID115500018
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
SMILESCC1CN(c2ccc([N+](=O)[O-])c(C#N)c2)CCN1
InChIInChI=1S/C12H14N4O2/c1-9-8-15(5-4-14-9)11-2-3-12(16(17)18)10(6-11)7-13/h2-3,6,9,14H,4-5,8H2,1H3
InChIKeyNBIVPIZRPVIZSV-UHFFFAOYSA-N
XLogP1.26
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
2-[5-[(3R)-3-methylpiperazin-1-yl]-2-nitroanilino]ethanol
CID 7084077
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
2-nitro-5-(3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 115501253
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile (CID 115500018) is 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile is CC1CN(c2ccc([N+](=O)[O-])c(C#N)c2)CCN1.
What is the InChIKey of 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile?
The InChIKey is NBIVPIZRPVIZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-8-15(5-4-14-9)11-2-3-12(16(17)18)10(6-11)7-13/h2-3,6,9,14H,4-5,8H2,1H3.
What are the key properties of 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile?
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile has a molecular weight of 246.27 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115500018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).