3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine

C12H9Cl2N3O3 — CID 116519464

IUPAC3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCc2cnc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C12H9Cl2N3O3/c1-7-2-3-10(12(16-7)17(18)19)20-6-8-5-15-11(14)4-9(8)13/h2-5H,6H2,1H3
InChIKeyNMKWXIIXJJFWKC-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.58
Rot. Bonds4

About 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine

3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine (PubChem CID 116519464) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine.

Molecular Properties

Compound Name3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine
PubChem CID116519464
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine
SMILESCc1ccc(OCc2cnc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C12H9Cl2N3O3/c1-7-2-3-10(12(16-7)17(18)19)20-6-8-5-15-11(14)4-9(8)13/h2-5H,6H2,1H3
InChIKeyNMKWXIIXJJFWKC-UHFFFAOYSA-N
XLogP3.58
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine?
The IUPAC name of 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine (CID 116519464) is 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine.
What is the SMILES notation for 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine?
The canonical SMILES for 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine is Cc1ccc(OCc2cnc(Cl)cc2Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine?
The InChIKey is NMKWXIIXJJFWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c1-7-2-3-10(12(16-7)17(18)19)20-6-8-5-15-11(14)4-9(8)13/h2-5H,6H2,1H3.
What are the key properties of 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine?
3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine has a molecular weight of 314.13 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dichloro-3-pyridinyl)methoxy]-6-methyl-2-nitropyridine is sourced from PubChem (CID 116519464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).