5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile

C15H20N4O2 — CID 115501168

IUPAC5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
SMILESCCC(C)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H20N4O2/c1-3-12(2)17-6-8-18(9-7-17)14-4-5-15(19(20)21)13(10-14)11-16/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeySFNFIXQSAHJFLA-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.39
Rot. Bonds4

About 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile

5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile (PubChem CID 115501168) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
PubChem CID115501168
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile
SMILESCCC(C)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H20N4O2/c1-3-12(2)17-6-8-18(9-7-17)14-4-5-15(19(20)21)13(10-14)11-16/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeySFNFIXQSAHJFLA-UHFFFAOYSA-N
XLogP2.39
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
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

5-(4-butan-2-ylpiperazin-1-yl)-2-nitroaniline
CID 106751654
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
2-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]propanenitrile
CID 63672424
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
5-(3-hydroxy-3-propylazetidin-1-yl)-2-nitrobenzonitrile
CID 115500624
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
5-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 75523733
1-butan-2-yl-4-(6-chloro-3-nitro-2-pyridinyl)piperazine
CID 62775570

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile (CID 115501168) is 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile is CCC(C)N1CCN(c2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile?
The InChIKey is SFNFIXQSAHJFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-12(2)17-6-8-18(9-7-17)14-4-5-15(19(20)21)13(10-14)11-16/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile?
5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylpiperazin-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115501168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).