ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate

C10H10F2N2O5 — CID 171011642

IUPACethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
SMILESCCOC(=O)c1ccc(N)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N2O5/c1-2-18-9(15)5-3-4-6(13)8(19-10(11)12)7(5)14(16)17/h3-4,10H,2,13H2,1H3
InChIKeyQZHXTKQDWXRHBU-UHFFFAOYSA-N
MW276.19 g/mol
LogP1.96
Rot. Bonds5

About ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate

ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate (PubChem CID 171011642) has the molecular formula C10H10F2N2O5 and a molecular weight of 276.19 g/mol. Its IUPAC name is ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
PubChem CID171011642
Molecular FormulaC10H10F2N2O5
Molecular Weight276.19 g/mol
Exact Mass276.06
IUPAC Nameethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
SMILESCCOC(=O)c1ccc(N)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H10F2N2O5/c1-2-18-9(15)5-3-4-6(13)8(19-10(11)12)7(5)14(16)17/h3-4,10H,2,13H2,1H3
InChIKeyQZHXTKQDWXRHBU-UHFFFAOYSA-N
XLogP1.96
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-4-(difluoromethoxy)-3-nitrobenzoate
CID 171011507
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
CID 171019155
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
ethyl 5-cyano-2-(difluoromethoxy)-3-nitrobenzoate
CID 134651675
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
CID 171031948
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate?
The IUPAC name of ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate (CID 171011642) is ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate.
What is the SMILES notation for ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate?
The canonical SMILES for ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate is CCOC(=O)c1ccc(N)c(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate?
The InChIKey is QZHXTKQDWXRHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O5/c1-2-18-9(15)5-3-4-6(13)8(19-10(11)12)7(5)14(16)17/h3-4,10H,2,13H2,1H3.
What are the key properties of ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate?
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate has a molecular weight of 276.19 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate is sourced from PubChem (CID 171011642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).