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

C11H13BrN2O5 — CID 146212143

IUPAC5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine
SMILESCC1(C)OCC(COc2ncc(Br)cc2[N+](=O)[O-])O1
InChIInChI=1S/C11H13BrN2O5/c1-11(2)18-6-8(19-11)5-17-10-9(14(15)16)3-7(12)4-13-10/h3-4,8H,5-6H2,1-2H3
InChIKeyPBOADMFZOFRPCE-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.28
Rot. Bonds4

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

5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine (PubChem CID 146212143) has the molecular formula C11H13BrN2O5 and a molecular weight of 333.14 g/mol. Its IUPAC name is 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine
PubChem CID146212143
Molecular FormulaC11H13BrN2O5
Molecular Weight333.14 g/mol
Exact Mass332.00
IUPAC Name5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine
SMILESCC1(C)OCC(COc2ncc(Br)cc2[N+](=O)[O-])O1
InChIInChI=1S/C11H13BrN2O5/c1-11(2)18-6-8(19-11)5-17-10-9(14(15)16)3-7(12)4-13-10/h3-4,8H,5-6H2,1-2H3
InChIKeyPBOADMFZOFRPCE-UHFFFAOYSA-N
XLogP2.28
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.28
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-dioxolan-4-yl)methoxy]-3-nitropyridine?
The IUPAC name of 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine (CID 146212143) is 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine?
The canonical SMILES for 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine is CC1(C)OCC(COc2ncc(Br)cc2[N+](=O)[O-])O1.
What is the InChIKey of 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine?
The InChIKey is PBOADMFZOFRPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O5/c1-11(2)18-6-8(19-11)5-17-10-9(14(15)16)3-7(12)4-13-10/h3-4,8H,5-6H2,1-2H3.
What are the key properties of 5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine?
5-bromo-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-nitropyridine has a molecular weight of 333.14 g/mol, XLogP of 2.28, 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-dioxolan-4-yl)methoxy]-3-nitropyridine is sourced from PubChem (CID 146212143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).