2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile

C16H21N3O2 — CID 115501196

IUPAC2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
SMILESCCC1(CC)CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C16H21N3O2/c1-3-16(4-2)7-9-18(10-8-16)15-6-5-14(19(20)21)11-13(15)12-17/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyHZXKRHSMMQDMIG-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.87
Rot. Bonds4

About 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile

2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile (PubChem CID 115501196) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
PubChem CID115501196
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
SMILESCCC1(CC)CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C16H21N3O2/c1-3-16(4-2)7-9-18(10-8-16)15-6-5-14(19(20)21)11-13(15)12-17/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyHZXKRHSMMQDMIG-UHFFFAOYSA-N
XLogP3.87
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
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

2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
CID 115501219
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile (CID 115501196) is 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile is CCC1(CC)CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile?
The InChIKey is HZXKRHSMMQDMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-16(4-2)7-9-18(10-8-16)15-6-5-14(19(20)21)11-13(15)12-17/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile?
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile has a molecular weight of 287.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 115501196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).