1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile

C14H17N3O2 — CID 48939342

IUPAC1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O2/c15-11-13-6-9-16(10-7-13)8-5-12-1-3-14(4-2-12)17(18)19/h1-4,13H,5-10H2
InChIKeyCTLRYFJNXHSQMA-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.37
Rot. Bonds4

About 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile

1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile (PubChem CID 48939342) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
PubChem CID48939342
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H17N3O2/c15-11-13-6-9-16(10-7-13)8-5-12-1-3-14(4-2-12)17(18)19/h1-4,13H,5-10H2
InChIKeyCTLRYFJNXHSQMA-UHFFFAOYSA-N
XLogP2.37
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 55828744
4,4-difluoro-1-[2-(4-nitrophenyl)ethyl]piperidine
CID 25223383
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
CID 119909999
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
2-cyclopropyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 86694464
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile (CID 48939342) is 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile is N#CC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile?
The InChIKey is CTLRYFJNXHSQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-11-13-6-9-16(10-7-13)8-5-12-1-3-14(4-2-12)17(18)19/h1-4,13H,5-10H2.
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile?
1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile has a molecular weight of 259.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]piperidine-4-carbonitrile is sourced from PubChem (CID 48939342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).