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

C11H10ClF2NO5 — CID 171019155

IUPACethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(CCl)c1OC(F)F
InChIInChI=1S/C11H10ClF2NO5/c1-2-19-10(16)8-4-7(15(17)18)3-6(5-12)9(8)20-11(13)14/h3-4,11H,2,5H2,1H3
InChIKeyCDHGVLKODMRUNW-UHFFFAOYSA-N
MW309.65 g/mol
LogP3.11
Rot. Bonds6

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

ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate (PubChem CID 171019155) has the molecular formula C11H10ClF2NO5 and a molecular weight of 309.65 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
PubChem CID171019155
Molecular FormulaC11H10ClF2NO5
Molecular Weight309.65 g/mol
Exact Mass309.02
IUPAC Nameethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(CCl)c1OC(F)F
InChIInChI=1S/C11H10ClF2NO5/c1-2-19-10(16)8-4-7(15(17)18)3-6(5-12)9(8)20-11(13)14/h3-4,11H,2,5H2,1H3
InChIKeyCDHGVLKODMRUNW-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'}

Analyze ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
ethyl 2-[2-(chloromethyl)-3-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019460
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
CID 134641912
ethyl 5-(chloromethyl)-3-cyano-2-(difluoromethoxy)benzoate
CID 134651167
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-nitrophenyl]acetate
CID 171019954
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171019309
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate (CID 171019155) is ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])cc(CCl)c1OC(F)F.
What is the InChIKey of ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate?
The InChIKey is CDHGVLKODMRUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO5/c1-2-19-10(16)8-4-7(15(17)18)3-6(5-12)9(8)20-11(13)14/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate?
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-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)-2-(difluoromethoxy)-5-nitrobenzoate is sourced from PubChem (CID 171019155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).