1-[(2-chloro-5-nitrophenyl)methyl]piperidine

C12H15ClN2O2 — CID 43350269

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCCCC2)c1
InChIInChI=1S/C12H15ClN2O2/c13-12-5-4-11(15(16)17)8-10(12)9-14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2
InChIKeyOWHHMBRNFOHUFY-UHFFFAOYSA-N
MW254.72 g/mol
LogP3.23
Rot. Bonds3

About 1-[(2-chloro-5-nitrophenyl)methyl]piperidine

1-[(2-chloro-5-nitrophenyl)methyl]piperidine (PubChem CID 43350269) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]piperidine.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]piperidine
PubChem CID43350269
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]piperidine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCCCC2)c1
InChIInChI=1S/C12H15ClN2O2/c13-12-5-4-11(15(16)17)8-10(12)9-14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2
InChIKeyOWHHMBRNFOHUFY-UHFFFAOYSA-N
XLogP3.23
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102848288
1-[(2-chloro-5-nitrophenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 1067939
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
1-[(5-nitro-2-phenylphenyl)methyl]pyrrolidine
CID 101448759
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]piperidine?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]piperidine (CID 43350269) is 1-[(2-chloro-5-nitrophenyl)methyl]piperidine.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]piperidine?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]piperidine is O=[N+]([O-])c1ccc(Cl)c(CN2CCCCC2)c1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]piperidine?
The InChIKey is OWHHMBRNFOHUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-12-5-4-11(15(16)17)8-10(12)9-14-6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]piperidine?
1-[(2-chloro-5-nitrophenyl)methyl]piperidine has a molecular weight of 254.72 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]piperidine is sourced from PubChem (CID 43350269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).