5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile

C14H18N4O2 — CID 115501219

IUPAC5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1(C)C
InChIInChI=1S/C14H18N4O2/c1-14(2)10-17(7-6-16(14)3)13-5-4-12(18(19)20)8-11(13)9-15/h4-5,8H,6-7,10H2,1-3H3
InChIKeyQPMQFNUBVDWQHF-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.00
Rot. Bonds2

About 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile

5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile (PubChem CID 115501219) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
PubChem CID115501219
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1(C)C
InChIInChI=1S/C14H18N4O2/c1-14(2)10-17(7-6-16(14)3)13-5-4-12(18(19)20)8-11(13)9-15/h4-5,8H,6-7,10H2,1-3H3
InChIKeyQPMQFNUBVDWQHF-UHFFFAOYSA-N
XLogP2.00
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
3-nitro-4-(3,3,4-trimethylpiperazin-1-yl)benzaldehyde
CID 63608498
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
CID 115766601
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile (CID 115501219) is 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile is CN1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1(C)C.
What is the InChIKey of 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile?
The InChIKey is QPMQFNUBVDWQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2)10-17(7-6-16(14)3)13-5-4-12(18(19)20)8-11(13)9-15/h4-5,8H,6-7,10H2,1-3H3.
What are the key properties of 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile?
5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 115501219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).