5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine

C12H15ClN2O2 — CID 174426162

IUPAC5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine
SMILESCc1ccc(C2CCCC([N+](=O)[O-])C2Cl)cn1
InChIInChI=1S/C12H15ClN2O2/c1-8-5-6-9(7-14-8)10-3-2-4-11(12(10)13)15(16)17/h5-7,10-12H,2-4H2,1H3
InChIKeyUIWDOQCKPLQLDA-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.91
Rot. Bonds2

About 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine

5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine (PubChem CID 174426162) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine.

Molecular Properties

Compound Name5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine
PubChem CID174426162
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine
SMILESCc1ccc(C2CCCC([N+](=O)[O-])C2Cl)cn1
InChIInChI=1S/C12H15ClN2O2/c1-8-5-6-9(7-14-8)10-3-2-4-11(12(10)13)15(16)17/h5-7,10-12H,2-4H2,1H3
InChIKeyUIWDOQCKPLQLDA-UHFFFAOYSA-N
XLogP2.91
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine?
The IUPAC name of 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine (CID 174426162) is 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine.
What is the SMILES notation for 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine?
The canonical SMILES for 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine is Cc1ccc(C2CCCC([N+](=O)[O-])C2Cl)cn1.
What is the InChIKey of 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine?
The InChIKey is UIWDOQCKPLQLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-5-6-9(7-14-8)10-3-2-4-11(12(10)13)15(16)17/h5-7,10-12H,2-4H2,1H3.
What are the key properties of 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine?
5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine has a molecular weight of 254.72 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-nitrocyclohexyl)-2-methylpyridine is sourced from PubChem (CID 174426162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).