ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate

C11H10ClF2NO5 — CID 171019459

IUPACethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClF2NO5/c1-2-19-10(16)8-4-7(20-11(13)14)3-6(5-12)9(8)15(17)18/h3-4,11H,2,5H2,1H3
InChIKeyCXLYBMHUJWGBHL-UHFFFAOYSA-N
MW309.65 g/mol
LogP3.11
Rot. Bonds6

About ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate

ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate (PubChem CID 171019459) has the molecular formula C11H10ClF2NO5 and a molecular weight of 309.65 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
PubChem CID171019459
Molecular FormulaC11H10ClF2NO5
Molecular Weight309.65 g/mol
Exact Mass309.02
IUPAC Nameethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClF2NO5/c1-2-19-10(16)8-4-7(20-11(13)14)3-6(5-12)9(8)15(17)18/h3-4,11H,2,5H2,1H3
InChIKeyCXLYBMHUJWGBHL-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
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

ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171019309
2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171021323
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
CID 171019155
ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017170
ethyl 3-(bromomethyl)-5-chloro-2-nitrobenzoate
CID 171013075
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642
ethyl 3-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171004646
ethyl 2-(difluoromethyl)-6-methyl-3-nitropyridine-4-carboxylate
CID 133099188
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 2-amino-4-(difluoromethoxy)-3-nitrobenzoate
CID 171011507
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate?
The IUPAC name of ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate (CID 171019459) is ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate is CCOC(=O)c1cc(OC(F)F)cc(CCl)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate?
The InChIKey is CXLYBMHUJWGBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO5/c1-2-19-10(16)8-4-7(20-11(13)14)3-6(5-12)9(8)15(17)18/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate?
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate has a molecular weight of 309.65 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate is sourced from PubChem (CID 171019459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).