2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride

C8H12Cl2N2O3 — CID 141317816

IUPAC2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
SMILESCc1cnc(CCl)c(C)c1[N+](=O)[O-].Cl.O
InChIInChI=1S/C8H9ClN2O2.ClH.H2O/c1-5-4-10-7(3-9)6(2)8(5)11(12)13;;/h4H,3H2,1-2H3;1H;1H2
InChIKeyAHHYEGASQLUBIT-UHFFFAOYSA-N
MW255.10 g/mol
LogP1.94
Rot. Bonds2

About 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride

2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride (PubChem CID 141317816) has the molecular formula C8H12Cl2N2O3 and a molecular weight of 255.10 g/mol. Its IUPAC name is 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
PubChem CID141317816
Molecular FormulaC8H12Cl2N2O3
Molecular Weight255.10 g/mol
Exact Mass254.02
IUPAC Name2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
SMILESCc1cnc(CCl)c(C)c1[N+](=O)[O-].Cl.O
InChIInChI=1S/C8H9ClN2O2.ClH.H2O/c1-5-4-10-7(3-9)6(2)8(5)11(12)13;;/h4H,3H2,1-2H3;1H;1H2
InChIKeyAHHYEGASQLUBIT-UHFFFAOYSA-N
XLogP1.94
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 51.94
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 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride?
The IUPAC name of 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride (CID 141317816) is 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride.
What is the SMILES notation for 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride?
The canonical SMILES for 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride is Cc1cnc(CCl)c(C)c1[N+](=O)[O-].Cl.O.
What is the InChIKey of 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride?
The InChIKey is AHHYEGASQLUBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2.ClH.H2O/c1-5-4-10-7(3-9)6(2)8(5)11(12)13;;/h4H,3H2,1-2H3;1H;1H2.
What are the key properties of 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride?
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride has a molecular weight of 255.10 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride is sourced from PubChem (CID 141317816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).