6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol

C32H37BrN4O8 — CID 159066684

IUPAC6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol
SMILESCC(C)O.COc1ccc(CBr)nc1-c1cccc([N+](=O)[O-])c1.COc1ccc(COC(C)C)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4.C13H11BrN2O3.C3H8O/c1-11(2)22-10-13-7-8-15(21-3)16(17-13)12-5-4-6-14(9-12)18(19)20;1-19-12-6-5-10(8-14)15-13(12)9-3-2-4-11(7-9)16(17)18;1-3(2)4/h4-9,11H,10H2,1-3H3;2-7H,8H2,1H3;3-4H,1-2H3
InChIKeyJZDIVEAONMANNB-UHFFFAOYSA-N
MW685.57 g/mol
LogP7.54
Rot. Bonds10

About 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol

6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol (PubChem CID 159066684) has the molecular formula C32H37BrN4O8 and a molecular weight of 685.57 g/mol. Its IUPAC name is 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol.

Molecular Properties

Compound Name6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol
PubChem CID159066684
Molecular FormulaC32H37BrN4O8
Molecular Weight685.57 g/mol
Exact Mass684.18
IUPAC Name6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol
SMILESCC(C)O.COc1ccc(CBr)nc1-c1cccc([N+](=O)[O-])c1.COc1ccc(COC(C)C)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4.C13H11BrN2O3.C3H8O/c1-11(2)22-10-13-7-8-15(21-3)16(17-13)12-5-4-6-14(9-12)18(19)20;1-19-12-6-5-10(8-14)15-13(12)9-3-2-4-11(7-9)16(17)18;1-3(2)4/h4-9,11H,10H2,1-3H3;2-7H,8H2,1H3;3-4H,1-2H3
InChIKeyJZDIVEAONMANNB-UHFFFAOYSA-N
XLogP7.54
TPSA159.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.57
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine
CID 160533597
3-methoxy-2-(3-nitrophenyl)-6-phenylpyridine
CID 11077630
6-[dideuterio(1H-pyrazol-4-yl)methyl]-3-(111C)methoxy-2-(3-nitrophenyl)pyridine
CID 155632012
2-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-6-methoxypyridine
CID 63985703
3-methoxy-4-(3-nitrophenyl)phenol
CID 24767500
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
[4,5-dimethoxy-2-(3-nitrophenyl)phenyl]methanamine
CID 61385627
3-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-1H-pyridazin-6-one
CID 58019968
3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
CID 82542490
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556
4-[4-methoxy-3-(3-nitrophenyl)phenyl]pyridine
CID 15453442
4-methoxy-3-(3-nitrophenyl)benzoyl chloride
CID 118072392

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol?
The IUPAC name of 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol (CID 159066684) is 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol.
What is the SMILES notation for 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol?
The canonical SMILES for 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol is CC(C)O.COc1ccc(CBr)nc1-c1cccc([N+](=O)[O-])c1.COc1ccc(COC(C)C)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol?
The InChIKey is JZDIVEAONMANNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4.C13H11BrN2O3.C3H8O/c1-11(2)22-10-13-7-8-15(21-3)16(17-13)12-5-4-6-14(9-12)18(19)20;1-19-12-6-5-10(8-14)15-13(12)9-3-2-4-11(7-9)16(17)18;1-3(2)4/h4-9,11H,10H2,1-3H3;2-7H,8H2,1H3;3-4H,1-2H3.
What are the key properties of 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol?
6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol has a molecular weight of 685.57 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;3-methoxy-2-(3-nitrophenyl)-6-(propan-2-yloxymethyl)pyridine;propan-2-ol is sourced from PubChem (CID 159066684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).