2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine

C11H7BrClN3O3 — CID 113387994

IUPAC2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine
SMILESO=[N+]([O-])c1cc(Br)ccc1Oc1ncc(CCl)cn1
InChIInChI=1S/C11H7BrClN3O3/c12-8-1-2-10(9(3-8)16(17)18)19-11-14-5-7(4-13)6-15-11/h1-3,5-6H,4H2
InChIKeyGALWRXFGDNFGCJ-UHFFFAOYSA-N
MW344.55 g/mol
LogP3.68
Rot. Bonds4

About 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine

2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine (PubChem CID 113387994) has the molecular formula C11H7BrClN3O3 and a molecular weight of 344.55 g/mol. Its IUPAC name is 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine.

Molecular Properties

Compound Name2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine
PubChem CID113387994
Molecular FormulaC11H7BrClN3O3
Molecular Weight344.55 g/mol
Exact Mass342.94
IUPAC Name2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine
SMILESO=[N+]([O-])c1cc(Br)ccc1Oc1ncc(CCl)cn1
InChIInChI=1S/C11H7BrClN3O3/c12-8-1-2-10(9(3-8)16(17)18)19-11-14-5-7(4-13)6-15-11/h1-3,5-6H,4H2
InChIKeyGALWRXFGDNFGCJ-UHFFFAOYSA-N
XLogP3.68
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-(chloromethyl)-2-(4-chloro-2-nitrophenoxy)pyrimidine
CID 113387972
5-(bromomethyl)-2-(4-chloro-2-nitrophenoxy)pyrimidine
CID 107086310
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
2-(4-bromo-2-nitrophenoxy)-4-chloro-1-(chloromethyl)benzene
CID 114847132
4-[(4-bromo-2-nitrophenoxy)methyl]-2-chloropyridine
CID 65429777
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
4-bromo-2-nitro-1-propoxybenzene
CID 61373992

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine?
The IUPAC name of 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine (CID 113387994) is 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine.
What is the SMILES notation for 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine?
The canonical SMILES for 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine is O=[N+]([O-])c1cc(Br)ccc1Oc1ncc(CCl)cn1.
What is the InChIKey of 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine?
The InChIKey is GALWRXFGDNFGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O3/c12-8-1-2-10(9(3-8)16(17)18)19-11-14-5-7(4-13)6-15-11/h1-3,5-6H,4H2.
What are the key properties of 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine?
2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine has a molecular weight of 344.55 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitrophenoxy)-5-(chloromethyl)pyrimidine is sourced from PubChem (CID 113387994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).