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

C13H17ClN2O2 — CID 43122181

IUPAC1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2CCl)C1
InChIInChI=1S/C13H17ClN2O2/c1-10-3-2-6-15(9-10)13-5-4-12(16(17)18)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyRVHHJOQJMNPSAT-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.57
Rot. Bonds3

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

1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine (PubChem CID 43122181) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
PubChem CID43122181
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2CCl)C1
InChIInChI=1S/C13H17ClN2O2/c1-10-3-2-6-15(9-10)13-5-4-12(16(17)18)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyRVHHJOQJMNPSAT-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
2-(3-methylpiperidin-1-yl)-5-nitrobenzaldehyde
CID 43083204
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
1-[2-(chloromethyl)-4-nitrophenyl]-3,4-dimethoxypyrrolidine
CID 103535532
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
8-[2-(chloromethyl)-4-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566407
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
1-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 114846443
1-(2-chloro-4-nitrophenyl)-3-methoxypiperidine
CID 174760958
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 107080648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine?
The IUPAC name of 1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine (CID 43122181) is 1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine?
The canonical SMILES for 1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine is CC1CCCN(c2ccc([N+](=O)[O-])cc2CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine?
The InChIKey is RVHHJOQJMNPSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-10-3-2-6-15(9-10)13-5-4-12(16(17)18)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine?
1-[2-(chloromethyl)-4-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-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine is sourced from PubChem (CID 43122181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).