6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine

C36H41BrN4O8 — CID 160533597

IUPAC6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine
SMILESCOc1ccc(CBr)nc1-c1cccc([N+](=O)[O-])c1.COc1ccc(COC2CCCC2)nc1-c1cccc([N+](=O)[O-])c1.OC1CCCC1
InChIInChI=1S/C18H20N2O4.C13H11BrN2O3.C5H10O/c1-23-17-10-9-14(12-24-16-7-2-3-8-16)19-18(17)13-5-4-6-15(11-13)20(21)22;1-19-12-6-5-10(8-14)15-13(12)9-3-2-4-11(7-9)16(17)18;6-5-3-1-2-4-5/h4-6,9-11,16H,2-3,7-8,12H2,1H3;2-7H,8H2,1H3;5-6H,1-4H2
InChIKeyQVWGLJWBLABHEB-UHFFFAOYSA-N
MW737.65 g/mol
LogP8.61
Rot. Bonds10

About 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine

6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine (PubChem CID 160533597) has the molecular formula C36H41BrN4O8 and a molecular weight of 737.65 g/mol. Its IUPAC name is 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine.

Molecular Properties

Compound Name6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine
PubChem CID160533597
Molecular FormulaC36H41BrN4O8
Molecular Weight737.65 g/mol
Exact Mass736.21
IUPAC Name6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine
SMILESCOc1ccc(CBr)nc1-c1cccc([N+](=O)[O-])c1.COc1ccc(COC2CCCC2)nc1-c1cccc([N+](=O)[O-])c1.OC1CCCC1
InChIInChI=1S/C18H20N2O4.C13H11BrN2O3.C5H10O/c1-23-17-10-9-14(12-24-16-7-2-3-8-16)19-18(17)13-5-4-6-15(11-13)20(21)22;1-19-12-6-5-10(8-14)15-13(12)9-3-2-4-11(7-9)16(17)18;6-5-3-1-2-4-5/h4-6,9-11,16H,2-3,7-8,12H2,1H3;2-7H,8H2,1H3;5-6H,1-4H2
InChIKeyQVWGLJWBLABHEB-UHFFFAOYSA-N
XLogP8.61
TPSA159.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.65
LogP ≤ 58.61
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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Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine?
The IUPAC name of 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine (CID 160533597) is 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine.
What is the SMILES notation for 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine?
The canonical SMILES for 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine is COc1ccc(CBr)nc1-c1cccc([N+](=O)[O-])c1.COc1ccc(COC2CCCC2)nc1-c1cccc([N+](=O)[O-])c1.OC1CCCC1.
What is the InChIKey of 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine?
The InChIKey is QVWGLJWBLABHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.C13H11BrN2O3.C5H10O/c1-23-17-10-9-14(12-24-16-7-2-3-8-16)19-18(17)13-5-4-6-15(11-13)20(21)22;1-19-12-6-5-10(8-14)15-13(12)9-3-2-4-11(7-9)16(17)18;6-5-3-1-2-4-5/h4-6,9-11,16H,2-3,7-8,12H2,1H3;2-7H,8H2,1H3;5-6H,1-4H2.
What are the key properties of 6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine?
6-(bromomethyl)-3-methoxy-2-(3-nitrophenyl)pyridine;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine has a molecular weight of 737.65 g/mol, XLogP of 8.61, 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;cyclopentanol;6-(cyclopentyloxymethyl)-3-methoxy-2-(3-nitrophenyl)pyridine is sourced from PubChem (CID 160533597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).