3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile

C13H15N3O3 — CID 90038503

IUPAC3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1cccc([N+](=O)[O-])c1OCC1CCCCN1
InChIInChI=1S/C13H15N3O3/c14-8-10-4-3-6-12(16(17)18)13(10)19-9-11-5-1-2-7-15-11/h3-4,6,11,15H,1-2,5,7,9H2
InChIKeyDIMSAOKUIPIGSB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.99
Rot. Bonds4

About 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile

3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile (PubChem CID 90038503) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile
PubChem CID90038503
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1cccc([N+](=O)[O-])c1OCC1CCCCN1
InChIInChI=1S/C13H15N3O3/c14-8-10-4-3-6-12(16(17)18)13(10)19-9-11-5-1-2-7-15-11/h3-4,6,11,15H,1-2,5,7,9H2
InChIKeyDIMSAOKUIPIGSB-UHFFFAOYSA-N
XLogP1.99
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.99
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

(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
CID 115500682
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163
2-[[(2R)-pyrrolidin-2-yl]methoxy]benzonitrile
CID 94406444
2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
CID 113459399
4-(piperidin-2-ylmethoxy)quinoline-3-carbonitrile
CID 62349565
2-(cyclopentylamino)-3-nitrobenzonitrile
CID 175743449
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
3-(piperidin-2-ylmethoxy)benzonitrile
CID 63297477
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 177197250
6-methoxy-3-nitro-2-(piperidin-2-ylmethoxy)pyridine
CID 115323416

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile?
The IUPAC name of 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile (CID 90038503) is 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile?
The canonical SMILES for 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile is N#Cc1cccc([N+](=O)[O-])c1OCC1CCCCN1.
What is the InChIKey of 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile?
The InChIKey is DIMSAOKUIPIGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-8-10-4-3-6-12(16(17)18)13(10)19-9-11-5-1-2-7-15-11/h3-4,6,11,15H,1-2,5,7,9H2.
What are the key properties of 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile?
3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 90038503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).