(3S)-3-(3-chloro-2-nitrophenoxy)piperidine

C11H13ClN2O3 — CID 104839566

IUPAC(3S)-3-(3-chloro-2-nitrophenoxy)piperidine
SMILESO=[N+]([O-])c1c(Cl)cccc1O[C@H]1CCCNC1
InChIInChI=1S/C11H13ClN2O3/c12-9-4-1-5-10(11(9)14(15)16)17-8-3-2-6-13-7-8/h1,4-5,8,13H,2-3,6-7H2/t8-/m0/s1
InChIKeyBFXSGZJTFSDFSL-QMMMGPOBSA-N
MW256.69 g/mol
LogP2.38
Rot. Bonds3

About (3S)-3-(3-chloro-2-nitrophenoxy)piperidine

(3S)-3-(3-chloro-2-nitrophenoxy)piperidine (PubChem CID 104839566) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is (3S)-3-(3-chloro-2-nitrophenoxy)piperidine.

Molecular Properties

Compound Name(3S)-3-(3-chloro-2-nitrophenoxy)piperidine
PubChem CID104839566
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name(3S)-3-(3-chloro-2-nitrophenoxy)piperidine
SMILESO=[N+]([O-])c1c(Cl)cccc1O[C@H]1CCCNC1
InChIInChI=1S/C11H13ClN2O3/c12-9-4-1-5-10(11(9)14(15)16)17-8-3-2-6-13-7-8/h1,4-5,8,13H,2-3,6-7H2/t8-/m0/s1
InChIKeyBFXSGZJTFSDFSL-QMMMGPOBSA-N
XLogP2.38
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.38
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-[2-(3-chloro-2-nitrophenoxy)ethyl]piperidine
CID 104839552
5-nitro-6-[(3S)-piperidin-3-yl]oxyquinoline
CID 66247196
(3S)-3-(5-chloro-2-methyl-4-nitrophenoxy)piperidine
CID 115556289
4-nitro-5-[(3S)-piperidin-3-yl]oxy-1,3-benzothiazole
CID 66245627
3-(2-iodo-4-nitrophenoxy)piperidine
CID 66093717
3-chloro-5-nitro-2-piperidin-3-yloxypyridine
CID 114046940
(3S)-3-(2,5-dichlorophenoxy)piperidine
CID 26191322
2-[(3-chloro-2-nitrophenoxy)methyl]piperidine
CID 113459399
3-(2-iodophenoxy)piperidine
CID 56831165
4-piperidin-3-yloxy-2,3-dihydro-1H-isoindole
CID 115075917
(3S)-3-(4-bromo-2-chlorophenoxy)piperidine
CID 86317840
(3R)-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)piperidine
CID 26191291

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chloro-2-nitrophenoxy)piperidine?
The IUPAC name of (3S)-3-(3-chloro-2-nitrophenoxy)piperidine (CID 104839566) is (3S)-3-(3-chloro-2-nitrophenoxy)piperidine.
What is the SMILES notation for (3S)-3-(3-chloro-2-nitrophenoxy)piperidine?
The canonical SMILES for (3S)-3-(3-chloro-2-nitrophenoxy)piperidine is O=[N+]([O-])c1c(Cl)cccc1O[C@H]1CCCNC1.
What is the InChIKey of (3S)-3-(3-chloro-2-nitrophenoxy)piperidine?
The InChIKey is BFXSGZJTFSDFSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-9-4-1-5-10(11(9)14(15)16)17-8-3-2-6-13-7-8/h1,4-5,8,13H,2-3,6-7H2/t8-/m0/s1.
What are the key properties of (3S)-3-(3-chloro-2-nitrophenoxy)piperidine?
(3S)-3-(3-chloro-2-nitrophenoxy)piperidine has a molecular weight of 256.69 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chloro-2-nitrophenoxy)piperidine is sourced from PubChem (CID 104839566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).