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

C10H8BrF2NO5 — CID 171017345

IUPACmethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
SMILESCOC(=O)c1cc(CBr)c([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C10H8BrF2NO5/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
InChIKeyXYHKRPSPFOABQI-UHFFFAOYSA-N
MW340.08 g/mol
LogP2.88
Rot. Bonds5

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

methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate (PubChem CID 171017345) has the molecular formula C10H8BrF2NO5 and a molecular weight of 340.08 g/mol. Its IUPAC name is methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
PubChem CID171017345
Molecular FormulaC10H8BrF2NO5
Molecular Weight340.08 g/mol
Exact Mass338.96
IUPAC Namemethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
SMILESCOC(=O)c1cc(CBr)c([N+](=O)[O-])c(OC(F)F)c1
InChIInChI=1S/C10H8BrF2NO5/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
InChIKeyXYHKRPSPFOABQI-UHFFFAOYSA-N
XLogP2.88
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 52.88
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 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
ethyl 3-(bromomethyl)-5-methyl-4-nitrobenzoate
CID 171018181
methyl 5-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 171024306
2-[5-chloro-3-(difluoromethoxy)-2-nitrophenyl]acetic acid
CID 171007645
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate?
The IUPAC name of methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate (CID 171017345) is methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate.
What is the SMILES notation for methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate?
The canonical SMILES for methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate is COC(=O)c1cc(CBr)c([N+](=O)[O-])c(OC(F)F)c1.
What is the InChIKey of methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate?
The InChIKey is XYHKRPSPFOABQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO5/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-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate?
methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate has a molecular weight of 340.08 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate is sourced from PubChem (CID 171017345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).