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

C17H17ClN2O2 — CID 13176085

IUPAC1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H17ClN2O2/c18-16-12-15(20(21)22)6-7-17(16)19-10-8-14(9-11-19)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2
InChIKeyNDZHBXKGKXLDQA-UHFFFAOYSA-N
MW316.79 g/mol
LogP4.63
Rot. Bonds3

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

1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine (PubChem CID 13176085) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
PubChem CID13176085
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
SMILESO=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C17H17ClN2O2/c18-16-12-15(20(21)22)6-7-17(16)19-10-8-14(9-11-19)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2
InChIKeyNDZHBXKGKXLDQA-UHFFFAOYSA-N
XLogP4.63
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
2-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]oxyacetic acid
CID 63903538
4-nitro-N-[2-(4-phenylpiperidin-1-yl)phenyl]benzamide
CID 139916865
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
5-nitro-6-(4-phenylpiperidin-1-yl)quinoline
CID 71892028
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole
CID 2922172
6-nitro-2-[(3S)-3-phenylpyrrolidin-1-yl]quinoline
CID 129320590
1-(4-methylsulfonyl-2-nitrophenyl)-4-phenylazepane
CID 133286645
1-[[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]methyl]piperidin-2-one
CID 133326242

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine (CID 13176085) is 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine is O=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine?
The InChIKey is NDZHBXKGKXLDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c18-16-12-15(20(21)22)6-7-17(16)19-10-8-14(9-11-19)13-4-2-1-3-5-13/h1-7,12,14H,8-11H2.
What are the key properties of 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine?
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine has a molecular weight of 316.79 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine is sourced from PubChem (CID 13176085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).