4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol

C11H15BrN2O5 — CID 171892914

IUPAC4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
SMILESCOc1ncc(C(O)C(O)CCBr)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O5/c1-6-7(10(16)8(15)3-4-12)5-13-11(19-2)9(6)14(17)18/h5,8,10,15-16H,3-4H2,1-2H3
InChIKeyQZEISPBEXMIUCX-UHFFFAOYSA-N
MW335.15 g/mol
LogP1.49
Rot. Bonds6

About 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol

4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol (PubChem CID 171892914) has the molecular formula C11H15BrN2O5 and a molecular weight of 335.15 g/mol. Its IUPAC name is 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
PubChem CID171892914
Molecular FormulaC11H15BrN2O5
Molecular Weight335.15 g/mol
Exact Mass334.02
IUPAC Name4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
SMILESCOc1ncc(C(O)C(O)CCBr)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN2O5/c1-6-7(10(16)8(15)3-4-12)5-13-11(19-2)9(6)14(17)18/h5,8,10,15-16H,3-4H2,1-2H3
InChIKeyQZEISPBEXMIUCX-UHFFFAOYSA-N
XLogP1.49
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
CID 171898287
2-methoxy-4,5-dimethyl-3-nitropyridine
CID 118881791
4-amino-1-(2-methoxy-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171881905
2-methoxy-4-methyl-3-nitro-5-propylpyridine
CID 146699888
3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170828651
3-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487428
N-[3-(6-amino-4-methyl-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830782
5-bromo-2-(3,3-dimethoxypropoxy)-4-methyl-3-nitropyridine
CID 176695412
4-bromo-1-(4,5-difluoro-2-nitrophenyl)butane-1,2-diol
CID 171892698
N-[2,3-dihydroxy-3-(2-methoxy-5-nitro-3-pyridinyl)propyl]acetamide
CID 170830706
ethyl 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol (CID 171892914) is 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol is COc1ncc(C(O)C(O)CCBr)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol?
The InChIKey is QZEISPBEXMIUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O5/c1-6-7(10(16)8(15)3-4-12)5-13-11(19-2)9(6)14(17)18/h5,8,10,15-16H,3-4H2,1-2H3.
What are the key properties of 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol?
4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol has a molecular weight of 335.15 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol is sourced from PubChem (CID 171892914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).