2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane

C10H9BrClNO4 — CID 66335978

IUPAC2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
SMILESCC1(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])CO1
InChIInChI=1S/C10H9BrClNO4/c1-10(5-17-10)4-16-9-7(11)2-6(12)3-8(9)13(14)15/h2-3H,4-5H2,1H3
InChIKeyDMDRGSUMPCRQDL-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.18
Rot. Bonds4

About 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane

2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane (PubChem CID 66335978) has the molecular formula C10H9BrClNO4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane.

Molecular Properties

Compound Name2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
PubChem CID66335978
Molecular FormulaC10H9BrClNO4
Molecular Weight322.54 g/mol
Exact Mass320.94
IUPAC Name2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
SMILESCC1(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])CO1
InChIInChI=1S/C10H9BrClNO4/c1-10(5-17-10)4-16-9-7(11)2-6(12)3-8(9)13(14)15/h2-3H,4-5H2,1H3
InChIKeyDMDRGSUMPCRQDL-UHFFFAOYSA-N
XLogP3.18
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-[[1-(bromomethyl)cyclohexyl]methoxy]-5-chloro-3-nitrobenzene
CID 65002204
2-methyl-2-[(2,4,6-tribromophenoxy)methyl]oxirane
CID 66335067
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-2-methyloxirane
CID 107499464
2-[(3-fluoro-4-nitrophenoxy)methyl]-2-methyloxirane
CID 66335072
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173
methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
CID 43538092
4-(2-bromo-4-chloro-6-nitrophenoxy)butanehydrazide
CID 63569638
5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]oxolane-2-carboxylic acid
CID 62299764
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
3-[(2-methyloxiran-2-yl)methoxy]-4-nitrophenol
CID 24758510
3-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-6-chloropyridazine
CID 104514186
[5-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-1,3-thiazol-2-yl]hydrazine
CID 79765704

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane?
The IUPAC name of 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane (CID 66335978) is 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane.
What is the SMILES notation for 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane?
The canonical SMILES for 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane is CC1(COc2c(Br)cc(Cl)cc2[N+](=O)[O-])CO1.
What is the InChIKey of 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane?
The InChIKey is DMDRGSUMPCRQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO4/c1-10(5-17-10)4-16-9-7(11)2-6(12)3-8(9)13(14)15/h2-3H,4-5H2,1H3.
What are the key properties of 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane?
2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane has a molecular weight of 322.54 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane is sourced from PubChem (CID 66335978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).