5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine

C12H15BrN2O5 — CID 156754951

IUPAC5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine
SMILESCC1(C)OCCC(COc2ncc(Br)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H15BrN2O5/c1-12(2)19-4-3-9(20-12)7-18-11-10(15(16)17)5-8(13)6-14-11/h5-6,9H,3-4,7H2,1-2H3
InChIKeyNKPVFIXJVWAKMF-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.67
Rot. Bonds4

About 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine

5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine (PubChem CID 156754951) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine
PubChem CID156754951
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Name5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine
SMILESCC1(C)OCCC(COc2ncc(Br)cc2[N+](=O)[O-])O1
InChIInChI=1S/C12H15BrN2O5/c1-12(2)19-4-3-9(20-12)7-18-11-10(15(16)17)5-8(13)6-14-11/h5-6,9H,3-4,7H2,1-2H3
InChIKeyNKPVFIXJVWAKMF-UHFFFAOYSA-N
XLogP2.67
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine?
The IUPAC name of 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine (CID 156754951) is 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine?
The canonical SMILES for 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine is CC1(C)OCCC(COc2ncc(Br)cc2[N+](=O)[O-])O1.
What is the InChIKey of 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine?
The InChIKey is NKPVFIXJVWAKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-12(2)19-4-3-9(20-12)7-18-11-10(15(16)17)5-8(13)6-14-11/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine?
5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine has a molecular weight of 347.17 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2,2-dimethyl-1,3-dioxan-4-yl)methoxy]-3-nitropyridine is sourced from PubChem (CID 156754951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).