4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine

C12H15ClN2O3 — CID 90763620

IUPAC4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine
SMILESO=[N+]([O-])[C@@H](Oc1ccccc1Cl)C1CCNCC1
InChIInChI=1S/C12H15ClN2O3/c13-10-3-1-2-4-11(10)18-12(15(16)17)9-5-7-14-8-6-9/h1-4,9,12,14H,5-8H2/t12-/m0/s1
InChIKeyKBYIGIAXGYHTGV-LBPRGKRZSA-N
MW270.72 g/mol
LogP2.32
Rot. Bonds4

About 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine

4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine (PubChem CID 90763620) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine.

Molecular Properties

Compound Name4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine
PubChem CID90763620
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine
SMILESO=[N+]([O-])[C@@H](Oc1ccccc1Cl)C1CCNCC1
InChIInChI=1S/C12H15ClN2O3/c13-10-3-1-2-4-11(10)18-12(15(16)17)9-5-7-14-8-6-9/h1-4,9,12,14H,5-8H2/t12-/m0/s1
InChIKeyKBYIGIAXGYHTGV-LBPRGKRZSA-N
XLogP2.32
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(R)-(2-chlorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66890173
(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
CID 66892158
N-[2-(2-chlorophenoxy)propyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119725486
2-(2-chlorophenoxy)-N-piperidin-4-ylpropanamide
CID 119387688
(3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
CID 66859425
2-(2-chlorophenoxy)-N-piperidin-4-ylbutanamide;hydrochloride
CID 119389291
carbonic acid;4-(2-chlorophenoxy)piperidine
CID 23722971
2-(2-chlorophenoxy)-N-pyrrolidin-3-ylpropanamide
CID 119451437
(3S)-3-[(1S)-1-(2,3-dichlorophenoxy)-2-ethylbutyl]pyrrolidine
CID 66849223
N-(2-chlorophenoxy)piperidin-4-amine;hydrochloride
CID 86634616
(2-chlorophenyl) nitrate
CID 141071843
4-[1-(2-methoxyphenoxy)ethyl]piperidine
CID 105496691

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine?
The IUPAC name of 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine (CID 90763620) is 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine.
What is the SMILES notation for 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine?
The canonical SMILES for 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine is O=[N+]([O-])[C@@H](Oc1ccccc1Cl)C1CCNCC1.
What is the InChIKey of 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine?
The InChIKey is KBYIGIAXGYHTGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-10-3-1-2-4-11(10)18-12(15(16)17)9-5-7-14-8-6-9/h1-4,9,12,14H,5-8H2/t12-/m0/s1.
What are the key properties of 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine?
4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine has a molecular weight of 270.72 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(2-chlorophenoxy)-nitromethyl]piperidine is sourced from PubChem (CID 90763620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).