1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine

C13H17ClN2O2 — CID 43122182

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc(CCl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O2/c1-10-3-2-6-15(9-10)12-5-4-11(8-14)7-13(12)16(17)18/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyWLZBDYNUMKVDPJ-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.57
Rot. Bonds3

About 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine

1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine (PubChem CID 43122182) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
PubChem CID43122182
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc(CCl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17ClN2O2/c1-10-3-2-6-15(9-10)12-5-4-11(8-14)7-13(12)16(17)18/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyWLZBDYNUMKVDPJ-UHFFFAOYSA-N
XLogP3.57
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propan-2-ylpyrrolidine
CID 113418081
1-[4-(chloromethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 102965842
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
CID 62329826
1-[4-(chloromethyl)-2-nitrophenyl]-2-ethylpyrrolidine
CID 54885733
1-[4-(chloromethyl)-2-nitrophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81475264
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine (CID 43122182) is 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine is CC1CCCN(c2ccc(CCl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine?
The InChIKey is WLZBDYNUMKVDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-10-3-2-6-15(9-10)12-5-4-11(8-14)7-13(12)16(17)18/h4-5,7,10H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine?
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine has a molecular weight of 268.74 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine is sourced from PubChem (CID 43122182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).