[3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone

C18H17ClN2O4 — CID 1303358

IUPAC[3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1)N1CCCCC1
InChIInChI=1S/C18H17ClN2O4/c19-16-12-14(21(23)24)7-8-17(16)25-15-6-4-5-13(11-15)18(22)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2
InChIKeyACRDNASHOTUMTR-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.67
Rot. Bonds4

About [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone

[3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone (PubChem CID 1303358) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone
PubChem CID1303358
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name[3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1)N1CCCCC1
InChIInChI=1S/C18H17ClN2O4/c19-16-12-14(21(23)24)7-8-17(16)25-15-6-4-5-13(11-15)18(22)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2
InChIKeyACRDNASHOTUMTR-UHFFFAOYSA-N
XLogP4.67
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.67
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone (CID 1303358) is [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(Oc2ccc([N+](=O)[O-])cc2Cl)c1)N1CCCCC1.
What is the InChIKey of [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone?
The InChIKey is ACRDNASHOTUMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-16-12-14(21(23)24)7-8-17(16)25-15-6-4-5-13(11-15)18(22)20-9-2-1-3-10-20/h4-8,11-12H,1-3,9-10H2.
What are the key properties of [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone?
[3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone has a molecular weight of 360.80 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-4-nitrophenoxy)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1303358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).