3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile

C14H18FN4O2+ — CID 7108304

IUPAC3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile
SMILESCc1cc(N2CC[NH+](CCC#N)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O2/c1-11-9-14(12(15)10-13(11)19(20)21)18-7-5-17(6-8-18)4-2-3-16/h9-10H,2,4-8H2,1H3/p+1
InChIKeyBYRLGBVIVMOBFZ-UHFFFAOYSA-O
MW293.32 g/mol
LogP0.66
Rot. Bonds4

About 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile

3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile (PubChem CID 7108304) has the molecular formula C14H18FN4O2+ and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile
PubChem CID7108304
Molecular FormulaC14H18FN4O2+
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile
SMILESCc1cc(N2CC[NH+](CCC#N)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O2/c1-11-9-14(12(15)10-13(11)19(20)21)18-7-5-17(6-8-18)4-2-3-16/h9-10H,2,4-8H2,1H3/p+1
InChIKeyBYRLGBVIVMOBFZ-UHFFFAOYSA-O
XLogP0.66
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-acetyl-2-fluoro-5-methylphenyl)piperazin-1-ium-1-yl]propanenitrile
CID 2266591
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 545025
1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 7414444
3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile
CID 2899475
2-[4-[5-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2,4-dinitrophenyl]piperazin-1-ium-1-yl]ethanol
CID 7154427
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile (CID 7108304) is 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile is Cc1cc(N2CC[NH+](CCC#N)CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile?
The InChIKey is BYRLGBVIVMOBFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17FN4O2/c1-11-9-14(12(15)10-13(11)19(20)21)18-7-5-17(6-8-18)4-2-3-16/h9-10H,2,4-8H2,1H3/p+1.
What are the key properties of 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile?
3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile has a molecular weight of 293.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 7108304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).