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

C11H10BrF2NO5 — CID 171017170

IUPACethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc([N+](=O)[O-])c1CBr
InChIInChI=1S/C11H10BrF2NO5/c1-2-19-10(16)7-3-6(20-11(13)14)4-9(15(17)18)8(7)5-12/h3-4,11H,2,5H2,1H3
InChIKeyBGYLZTWDUDIQOK-UHFFFAOYSA-N
MW354.10 g/mol
LogP3.27
Rot. Bonds6

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

ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate (PubChem CID 171017170) has the molecular formula C11H10BrF2NO5 and a molecular weight of 354.10 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
PubChem CID171017170
Molecular FormulaC11H10BrF2NO5
Molecular Weight354.10 g/mol
Exact Mass352.97
IUPAC Nameethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
SMILESCCOC(=O)c1cc(OC(F)F)cc([N+](=O)[O-])c1CBr
InChIInChI=1S/C11H10BrF2NO5/c1-2-19-10(16)7-3-6(20-11(13)14)4-9(15(17)18)8(7)5-12/h3-4,11H,2,5H2,1H3
InChIKeyBGYLZTWDUDIQOK-UHFFFAOYSA-N
XLogP3.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.10
LogP ≤ 53.27
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-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017661
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963
ethyl 3-cyano-5-(difluoromethoxy)-2-methylbenzoate
CID 134651755
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
ethyl 4-cyano-5-(difluoromethyl)-2-nitrobenzoate
CID 134643654
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate (CID 171017170) is ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate is CCOC(=O)c1cc(OC(F)F)cc([N+](=O)[O-])c1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate?
The InChIKey is BGYLZTWDUDIQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO5/c1-2-19-10(16)7-3-6(20-11(13)14)4-9(15(17)18)8(7)5-12/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate?
ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate has a molecular weight of 354.10 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate is sourced from PubChem (CID 171017170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).