3-(3-methyl-5-nitrophenoxy)piperidine

C12H16N2O3 — CID 112649701

IUPAC3-(3-methyl-5-nitrophenoxy)piperidine
SMILESCc1cc(OC2CCCNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-9-5-10(14(15)16)7-12(6-9)17-11-3-2-4-13-8-11/h5-7,11,13H,2-4,8H2,1H3
InChIKeyIFDKXDHRHIOKBW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.03
Rot. Bonds3

About 3-(3-methyl-5-nitrophenoxy)piperidine

3-(3-methyl-5-nitrophenoxy)piperidine (PubChem CID 112649701) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(3-methyl-5-nitrophenoxy)piperidine.

Molecular Properties

Compound Name3-(3-methyl-5-nitrophenoxy)piperidine
PubChem CID112649701
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-(3-methyl-5-nitrophenoxy)piperidine
SMILESCc1cc(OC2CCCNC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O3/c1-9-5-10(14(15)16)7-12(6-9)17-11-3-2-4-13-8-11/h5-7,11,13H,2-4,8H2,1H3
InChIKeyIFDKXDHRHIOKBW-UHFFFAOYSA-N
XLogP2.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

3-(3-methyl-5-nitrophenoxy)pyrrolidine
CID 112649692
3-(3,5-dimethylphenoxy)azepane
CID 82019169
(3S)-3-(3,5-dimethylphenoxy)pyrrolidine
CID 26192104
3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
CID 112649717
3-(3,5-dimethylphenoxy)pyrrolidine;hydrochloride
CID 46735722
3-(3,4,5-trimethylphenoxy)piperidine
CID 91468136
2-(3-methyl-5-nitrophenoxy)cyclopentan-1-amine
CID 113395415
3-(2-iodo-4-nitrophenoxy)piperidine
CID 66093717
3-methyl-5-nitro-N-(1-piperidin-3-ylethyl)aniline
CID 112649430
3-chloro-5-nitro-2-piperidin-3-yloxypyridine
CID 114046940
2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
CID 112649703
N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
CID 112649718

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-nitrophenoxy)piperidine?
The IUPAC name of 3-(3-methyl-5-nitrophenoxy)piperidine (CID 112649701) is 3-(3-methyl-5-nitrophenoxy)piperidine.
What is the SMILES notation for 3-(3-methyl-5-nitrophenoxy)piperidine?
The canonical SMILES for 3-(3-methyl-5-nitrophenoxy)piperidine is Cc1cc(OC2CCCNC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methyl-5-nitrophenoxy)piperidine?
The InChIKey is IFDKXDHRHIOKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-5-10(14(15)16)7-12(6-9)17-11-3-2-4-13-8-11/h5-7,11,13H,2-4,8H2,1H3.
What are the key properties of 3-(3-methyl-5-nitrophenoxy)piperidine?
3-(3-methyl-5-nitrophenoxy)piperidine has a molecular weight of 236.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-nitrophenoxy)piperidine is sourced from PubChem (CID 112649701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).