1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine

C13H17ClN2O3 — CID 43373094

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
SMILESCOC1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN2O3/c1-19-11-4-6-15(7-5-11)12-3-2-10(9-14)8-13(12)16(17)18/h2-3,8,11H,4-7,9H2,1H3
InChIKeyCESFEGRNRIMASS-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.95
Rot. Bonds4

About 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine

1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine (PubChem CID 43373094) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
PubChem CID43373094
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
SMILESCOC1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN2O3/c1-19-11-4-6-15(7-5-11)12-3-2-10(9-14)8-13(12)16(17)18/h2-3,8,11H,4-7,9H2,1H3
InChIKeyCESFEGRNRIMASS-UHFFFAOYSA-N
XLogP2.95
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
CID 62775688
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
4-methoxy-1-(5-methoxy-4-methyl-2-nitrophenyl)piperidine
CID 122141995
1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
CID 54885733
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
CID 62329826

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine (CID 43373094) is 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine is COC1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine?
The InChIKey is CESFEGRNRIMASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-19-11-4-6-15(7-5-11)12-3-2-10(9-14)8-13(12)16(17)18/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine?
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine has a molecular weight of 284.74 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine is sourced from PubChem (CID 43373094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).