5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine

C12H17BrN2O3 — CID 129055913

IUPAC5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine
SMILESCCCOCC(C)Oc1nc(C)c(N=O)cc1Br
InChIInChI=1S/C12H17BrN2O3/c1-4-5-17-7-8(2)18-12-10(13)6-11(15-16)9(3)14-12/h6,8H,4-5,7H2,1-3H3
InChIKeyDKBLYHJTWPDVAO-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.74
Rot. Bonds7

About 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine

5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine (PubChem CID 129055913) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine.

Molecular Properties

Compound Name5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine
PubChem CID129055913
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine
SMILESCCCOCC(C)Oc1nc(C)c(N=O)cc1Br
InChIInChI=1S/C12H17BrN2O3/c1-4-5-17-7-8(2)18-12-10(13)6-11(15-16)9(3)14-12/h6,8H,4-5,7H2,1-3H3
InChIKeyDKBLYHJTWPDVAO-UHFFFAOYSA-N
XLogP3.74
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine?
The IUPAC name of 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine (CID 129055913) is 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine.
What is the SMILES notation for 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine?
The canonical SMILES for 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine is CCCOCC(C)Oc1nc(C)c(N=O)cc1Br.
What is the InChIKey of 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine?
The InChIKey is DKBLYHJTWPDVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-4-5-17-7-8(2)18-12-10(13)6-11(15-16)9(3)14-12/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine?
5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine has a molecular weight of 317.18 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-nitroso-6-(1-propoxypropan-2-yloxy)pyridine is sourced from PubChem (CID 129055913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).