4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile

C12H14N4O2 — CID 62478922

IUPAC4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
SMILESCC1CN(c2ccc(C#N)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H14N4O2/c1-9-8-15(5-4-14-9)11-3-2-10(7-13)6-12(11)16(17)18/h2-3,6,9,14H,4-5,8H2,1H3
InChIKeyITGYPSTZQRRKPD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.26
Rot. Bonds2

About 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile

4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile (PubChem CID 62478922) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
PubChem CID62478922
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
SMILESCC1CN(c2ccc(C#N)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H14N4O2/c1-9-8-15(5-4-14-9)11-3-2-10(7-13)6-12(11)16(17)18/h2-3,6,9,14H,4-5,8H2,1H3
InChIKeyITGYPSTZQRRKPD-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

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
3-nitro-4-(2,2,6-trimethylmorpholin-4-yl)benzonitrile
CID 47430277
(3S)-3-methyl-1-(5-methyl-2-nitrophenyl)piperazine
CID 104977584
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
3-methyl-1-(2-methyl-3-nitrophenyl)piperazine
CID 63076044

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile?
The IUPAC name of 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile (CID 62478922) is 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile is CC1CN(c2ccc(C#N)cc2[N+](=O)[O-])CCN1.
What is the InChIKey of 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile?
The InChIKey is ITGYPSTZQRRKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-8-15(5-4-14-9)11-3-2-10(7-13)6-12(11)16(17)18/h2-3,6,9,14H,4-5,8H2,1H3.
What are the key properties of 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile?
4-(3-methylpiperazin-1-yl)-3-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 4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile is sourced from PubChem (CID 62478922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).