5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine

C11H15BrN2O5 — CID 176695412

IUPAC5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine
SMILESCOC(CCOc1ncc(Br)c(C)c1[N+](=O)[O-])OC
InChIInChI=1S/C11H15BrN2O5/c1-7-8(12)6-13-11(10(7)14(15)16)19-5-4-9(17-2)18-3/h6,9H,4-5H2,1-3H3
InChIKeyBDQIIQPRRPHUJC-UHFFFAOYSA-N
MW335.15 g/mol
LogP2.45
Rot. Bonds7

About 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine

5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine (PubChem CID 176695412) has the molecular formula C11H15BrN2O5 and a molecular weight of 335.15 g/mol. Its IUPAC name is 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine
PubChem CID176695412
Molecular FormulaC11H15BrN2O5
Molecular Weight335.15 g/mol
Exact Mass334.02
IUPAC Name5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine
SMILESCOC(CCOc1ncc(Br)c(C)c1[N+](=O)[O-])OC
InChIInChI=1S/C11H15BrN2O5/c1-7-8(12)6-13-11(10(7)14(15)16)19-5-4-9(17-2)18-3/h6,9H,4-5H2,1-3H3
InChIKeyBDQIIQPRRPHUJC-UHFFFAOYSA-N
XLogP2.45
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-methyl-3-nitropyridin-2-amine;ethane
CID 143994172
2-methoxy-4,5-dimethyl-3-nitropyridine
CID 118881791
4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892914
5-bromo-4-methyl-3-nitropyridin-2-amine;4-methyl-3-nitropyridin-2-amine
CID 161111660
CID 171789738
CID 171789738
2-methoxy-4-methyl-3-nitro-5-propylpyridine
CID 146699888
5-bromo-2-(difluoromethyl)-3-methyl-4-nitropyridine
CID 130069132
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]propan-1-amine
CID 104508424
N-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)oxy]ethyl]propan-2-amine
CID 113420698
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601
3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487428
trimethyl-[2-[(4-methyl-3-nitro-2-pyridinyl)oxy]ethyl]silane
CID 177336110

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine?
The IUPAC name of 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine (CID 176695412) is 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine?
The canonical SMILES for 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine is COC(CCOc1ncc(Br)c(C)c1[N+](=O)[O-])OC.
What is the InChIKey of 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine?
The InChIKey is BDQIIQPRRPHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O5/c1-7-8(12)6-13-11(10(7)14(15)16)19-5-4-9(17-2)18-3/h6,9H,4-5H2,1-3H3.
What are the key properties of 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine?
5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine has a molecular weight of 335.15 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine is sourced from PubChem (CID 176695412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).