(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine

C12H15ClN2O3 — CID 115556289

IUPAC(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1O[C@H]1CCCNC1
InChIInChI=1S/C12H15ClN2O3/c1-8-5-11(15(16)17)10(13)6-12(8)18-9-3-2-4-14-7-9/h5-6,9,14H,2-4,7H2,1H3/t9-/m0/s1
InChIKeyMXVVOOITMNVUBW-VIFPVBQESA-N
MW270.72 g/mol
LogP2.69
Rot. Bonds3

About (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine

(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine (PubChem CID 115556289) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine.

Molecular Properties

Compound Name(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
PubChem CID115556289
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1O[C@H]1CCCNC1
InChIInChI=1S/C12H15ClN2O3/c1-8-5-11(15(16)17)10(13)6-12(8)18-9-3-2-4-14-7-9/h5-6,9,14H,2-4,7H2,1H3/t9-/m0/s1
InChIKeyMXVVOOITMNVUBW-VIFPVBQESA-N
XLogP2.69
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.69
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-(5-chloro-2-methyl-4-nitrophenoxy)azetidine
CID 115556274
3-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]piperidine
CID 115556271
(3S)-3-(3-chloro-2-nitrophenoxy)piperidine
CID 104839566
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
3-(4-chloro-5-fluoro-2-nitrophenoxy)pyrrolidine
CID 66079206
3-chloro-5-nitro-2-piperidin-3-yloxypyridine
CID 114046940
3-bromo-4-methyl-5-nitro-2-[(3S)-piperidin-3-yl]oxypyridine
CID 113420700
3-bromo-4-methyl-5-nitro-2-piperidin-3-yloxypyridine
CID 104508427
3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701
(3S)-3-(4-nitro-3-propan-2-yloxyphenoxy)piperidine
CID 83013093
5-nitro-4-[(3S)-piperidin-3-yl]oxy-2-(trifluoromethyl)pyridine
CID 106750141
3-(2-iodo-4-nitrophenoxy)piperidine
CID 66093717

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine?
The IUPAC name of (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine (CID 115556289) is (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine.
What is the SMILES notation for (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine?
The canonical SMILES for (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine is Cc1cc([N+](=O)[O-])c(Cl)cc1O[C@H]1CCCNC1.
What is the InChIKey of (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine?
The InChIKey is MXVVOOITMNVUBW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-5-11(15(16)17)10(13)6-12(8)18-9-3-2-4-14-7-9/h5-6,9,14H,2-4,7H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine?
(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine has a molecular weight of 270.72 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine is sourced from PubChem (CID 115556289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).