3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine

C11H8ClN3O2 — CID 168928931

IUPAC3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine
SMILESCc1ncc([N+](=O)[O-])cc1-c1ccnc(Cl)c1
InChIInChI=1S/C11H8ClN3O2/c1-7-10(5-9(6-14-7)15(16)17)8-2-3-13-11(12)4-8/h2-6H,1H3
InChIKeyMVSIOUXGCDJGGD-UHFFFAOYSA-N
MW249.66 g/mol
LogP3.01
Rot. Bonds2

About 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine

3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine (PubChem CID 168928931) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine.

Molecular Properties

Compound Name3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine
PubChem CID168928931
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine
SMILESCc1ncc([N+](=O)[O-])cc1-c1ccnc(Cl)c1
InChIInChI=1S/C11H8ClN3O2/c1-7-10(5-9(6-14-7)15(16)17)8-2-3-13-11(12)4-8/h2-6H,1H3
InChIKeyMVSIOUXGCDJGGD-UHFFFAOYSA-N
XLogP3.01
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine?
The IUPAC name of 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine (CID 168928931) is 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine.
What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine?
The canonical SMILES for 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine is Cc1ncc([N+](=O)[O-])cc1-c1ccnc(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine?
The InChIKey is MVSIOUXGCDJGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c1-7-10(5-9(6-14-7)15(16)17)8-2-3-13-11(12)4-8/h2-6H,1H3.
What are the key properties of 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine?
3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine has a molecular weight of 249.66 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-pyridinyl)-2-methyl-5-nitropyridine is sourced from PubChem (CID 168928931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).