2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine

C14H13BrN2O3 — CID 62116788

IUPAC2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine
SMILESO=[N+]([O-])c1ccc(CBr)cc1OCCc1ccccn1
InChIInChI=1S/C14H13BrN2O3/c15-10-11-4-5-13(17(18)19)14(9-11)20-8-6-12-3-1-2-7-16-12/h1-5,7,9H,6,8,10H2
InChIKeyUVEOFSGPAKMSFC-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.51
Rot. Bonds6

About 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine

2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine (PubChem CID 62116788) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine.

Molecular Properties

Compound Name2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine
PubChem CID62116788
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine
SMILESO=[N+]([O-])c1ccc(CBr)cc1OCCc1ccccn1
InChIInChI=1S/C14H13BrN2O3/c15-10-11-4-5-13(17(18)19)14(9-11)20-8-6-12-3-1-2-7-16-12/h1-5,7,9H,6,8,10H2
InChIKeyUVEOFSGPAKMSFC-UHFFFAOYSA-N
XLogP3.51
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[2-(2-nitrophenoxy)ethyl]pyridine
CID 68857749
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003781
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
CID 113473816
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]pyridine
CID 55148109
4-[[5-(bromomethyl)-2-nitrophenoxy]methyl]pyridine-2-carbonitrile
CID 63881772
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
2-[(5-bromo-2-nitrophenyl)methyl]pyridine
CID 158574043
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470
2-[(5-chloro-2-nitrophenyl)methyl]pyridine
CID 67148374

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine?
The IUPAC name of 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine (CID 62116788) is 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine.
What is the SMILES notation for 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine?
The canonical SMILES for 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine is O=[N+]([O-])c1ccc(CBr)cc1OCCc1ccccn1.
What is the InChIKey of 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine?
The InChIKey is UVEOFSGPAKMSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-10-11-4-5-13(17(18)19)14(9-11)20-8-6-12-3-1-2-7-16-12/h1-5,7,9H,6,8,10H2.
What are the key properties of 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine?
2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine has a molecular weight of 337.17 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine is sourced from PubChem (CID 62116788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).