2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile

C15H20N4O2 — CID 115500253

IUPAC2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
SMILESCCCN1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H20N4O2/c1-2-7-18-8-5-13(6-9-18)17-14-3-4-15(19(20)21)12(10-14)11-16/h3-4,10,13,17H,2,5-9H2,1H3
InChIKeyGTQCHRODJOXPPD-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.75
Rot. Bonds5

About 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile

2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile (PubChem CID 115500253) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
PubChem CID115500253
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
SMILESCCCN1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H20N4O2/c1-2-7-18-8-5-13(6-9-18)17-14-3-4-15(19(20)21)12(10-14)11-16/h3-4,10,13,17H,2,5-9H2,1H3
InChIKeyGTQCHRODJOXPPD-UHFFFAOYSA-N
XLogP2.75
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.75
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

5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile
CID 75523744
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 104717791
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 115500197
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile (CID 115500253) is 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile is CCCN1CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is GTQCHRODJOXPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-7-18-8-5-13(6-9-18)17-14-3-4-15(19(20)21)12(10-14)11-16/h3-4,10,13,17H,2,5-9H2,1H3.
What are the key properties of 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile?
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 115500253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).