1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine

C16H21ClN2O4 — CID 133453040

IUPAC1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(OCC3CCOC3)CC2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O4/c17-15-9-13(19(20)21)1-2-16(15)18-6-3-14(4-7-18)23-11-12-5-8-22-10-12/h1-2,9,12,14H,3-8,10-11H2
InChIKeyTZOALCSUHPFSRD-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.27
Rot. Bonds5

About 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine

1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine (PubChem CID 133453040) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
PubChem CID133453040
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(OCC3CCOC3)CC2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O4/c17-15-9-13(19(20)21)1-2-16(15)18-6-3-14(4-7-18)23-11-12-5-8-22-10-12/h1-2,9,12,14H,3-8,10-11H2
InChIKeyTZOALCSUHPFSRD-UHFFFAOYSA-N
XLogP3.27
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453092
1-(3-methyl-2-nitrophenyl)-4-[[(3R)-oxolan-3-yl]methoxy]piperidine
CID 100641385
1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
CID 100641373
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
CID 133453194
5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453110
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453053
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine (CID 133453040) is 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine is O=[N+]([O-])c1ccc(N2CCC(OCC3CCOC3)CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine?
The InChIKey is TZOALCSUHPFSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c17-15-9-13(19(20)21)1-2-16(15)18-6-3-14(4-7-18)23-11-12-5-8-22-10-12/h1-2,9,12,14H,3-8,10-11H2.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine?
1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine has a molecular weight of 340.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine is sourced from PubChem (CID 133453040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).