1-(4-chloro-2-nitrophenyl)piperidine

C22H26Cl2N4O4 — CID 160686778

IUPAC1-(4-chloro-2-nitrophenyl)piperidine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1.O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/2C11H13ClN2O2/c2*12-9-4-5-10(11(8-9)14(15)16)13-6-2-1-3-7-13/h2*4-5,8H,1-3,6-7H2
InChIKeyROWFUCLUTPCHRA-UHFFFAOYSA-N
MW481.38 g/mol
LogP6.48
Rot. Bonds4

About 1-(4-chloro-2-nitrophenyl)piperidine

1-(4-chloro-2-nitrophenyl)piperidine (PubChem CID 160686778) has the molecular formula C22H26Cl2N4O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)piperidine
PubChem CID160686778
Molecular FormulaC22H26Cl2N4O4
Molecular Weight481.38 g/mol
Exact Mass480.13
IUPAC Name1-(4-chloro-2-nitrophenyl)piperidine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1.O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/2C11H13ClN2O2/c2*12-9-4-5-10(11(8-9)14(15)16)13-6-2-1-3-7-13/h2*4-5,8H,1-3,6-7H2
InChIKeyROWFUCLUTPCHRA-UHFFFAOYSA-N
XLogP6.48
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
CID 5055951
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(4-chloro-2-nitrophenyl)-4-cyclohexyloxypiperidine
CID 133278276
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)piperidine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)piperidine (CID 160686778) is 1-(4-chloro-2-nitrophenyl)piperidine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)piperidine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)piperidine is O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1.O=[N+]([O-])c1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)piperidine?
The InChIKey is ROWFUCLUTPCHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13ClN2O2/c2*12-9-4-5-10(11(8-9)14(15)16)13-6-2-1-3-7-13/h2*4-5,8H,1-3,6-7H2.
What are the key properties of 1-(4-chloro-2-nitrophenyl)piperidine?
1-(4-chloro-2-nitrophenyl)piperidine has a molecular weight of 481.38 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)piperidine is sourced from PubChem (CID 160686778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).