methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate

C10H8ClF2NO5 — CID 171019477

IUPACmethyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
SMILESCOC(=O)c1cc(CCl)c([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C10H8ClF2NO5/c1-18-9(15)5-2-6(4-11)8(14(16)17)7(3-5)19-10(12)13/h2-3,10H,4H2,1H3
InChIKeyVEQNJKRHHSIFIW-UHFFFAOYSA-N
MW295.62 g/mol
LogP2.72
Rot. Bonds5

About methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate

methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate (PubChem CID 171019477) has the molecular formula C10H8ClF2NO5 and a molecular weight of 295.62 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
PubChem CID171019477
Molecular FormulaC10H8ClF2NO5
Molecular Weight295.62 g/mol
Exact Mass295.01
IUPAC Namemethyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
SMILESCOC(=O)c1cc(CCl)c([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C10H8ClF2NO5/c1-18-9(15)5-2-6(4-11)8(14(16)17)7(3-5)19-10(12)13/h2-3,10H,4H2,1H3
InChIKeyVEQNJKRHHSIFIW-UHFFFAOYSA-N
XLogP2.72
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.62
LogP ≤ 52.72
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 methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-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

methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171017345
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171021323
methyl 2-[2-(chloromethyl)-5-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019826
methyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-4-nitrophenyl]acetate
CID 171019974
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
ethyl 2-[3-(chloromethyl)-5-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171019309
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397

Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate?
The IUPAC name of methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate (CID 171019477) is methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate?
The canonical SMILES for methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate is COC(=O)c1cc(CCl)c([N+](=O)[O-])c(OC(F)F)c1.
What is the InChIKey of methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate?
The InChIKey is VEQNJKRHHSIFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO5/c1-18-9(15)5-2-6(4-11)8(14(16)17)7(3-5)19-10(12)13/h2-3,10H,4H2,1H3.
What are the key properties of methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate?
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate has a molecular weight of 295.62 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate is sourced from PubChem (CID 171019477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).