methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate

C11H10ClF2NO5 — CID 171019974

IUPACmethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C11H10ClF2NO5/c1-19-10(16)3-6-2-7(5-12)8(15(17)18)4-9(6)20-11(13)14/h2,4,11H,3,5H2,1H3
InChIKeyYFCUKRVSZLRMRD-UHFFFAOYSA-N
MW309.65 g/mol
LogP2.65
Rot. Bonds6

About methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate

methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate (PubChem CID 171019974) has the molecular formula C11H10ClF2NO5 and a molecular weight of 309.65 g/mol. Its IUPAC name is methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate
PubChem CID171019974
Molecular FormulaC11H10ClF2NO5
Molecular Weight309.65 g/mol
Exact Mass309.02
IUPAC Namemethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(CCl)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C11H10ClF2NO5/c1-19-10(16)3-6-2-7(5-12)8(15(17)18)4-9(6)20-11(13)14/h2,4,11H,3,5H2,1H3
InChIKeyYFCUKRVSZLRMRD-UHFFFAOYSA-N
XLogP2.65
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.65
LogP ≤ 52.65
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

methyl 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019826
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
ethyl 2-[2-(chloromethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019675
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477
methyl 2-[5-(chloromethyl)-3-(difluoromethoxy)-2-methylphenyl]acetate
CID 171019175
methyl 2-[3-bromo-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171014323
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171017398
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017182
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate?
The IUPAC name of methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate (CID 171019974) is methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate is COC(=O)Cc1cc(CCl)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate?
The InChIKey is YFCUKRVSZLRMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO5/c1-19-10(16)3-6-2-7(5-12)8(15(17)18)4-9(6)20-11(13)14/h2,4,11H,3,5H2,1H3.
What are the key properties of methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate?
methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate has a molecular weight of 309.65 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate is sourced from PubChem (CID 171019974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).