ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate

C11H12F2N2O5 — CID 171011643

IUPACethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)c([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12F2N2O5/c1-2-19-10(16)4-6-3-9(20-11(12)13)8(15(17)18)5-7(6)14/h3,5,11H,2,4,14H2,1H3
InChIKeyRDDRQUDBQIGZGD-UHFFFAOYSA-N
MW290.22 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate

ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate (PubChem CID 171011643) has the molecular formula C11H12F2N2O5 and a molecular weight of 290.22 g/mol. Its IUPAC name is ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate
PubChem CID171011643
Molecular FormulaC11H12F2N2O5
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Nameethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)c([N+](=O)[O-])cc1N
InChIInChI=1S/C11H12F2N2O5/c1-2-19-10(16)4-6-3-9(20-11(12)13)8(15(17)18)5-7(6)14/h3,5,11H,2,4,14H2,1H3
InChIKeyRDDRQUDBQIGZGD-UHFFFAOYSA-N
XLogP1.88
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate?
The IUPAC name of ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate (CID 171011643) is ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate?
The canonical SMILES for ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate is CCOC(=O)Cc1cc(OC(F)F)c([N+](=O)[O-])cc1N.
What is the InChIKey of ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate?
The InChIKey is RDDRQUDBQIGZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O5/c1-2-19-10(16)4-6-3-9(20-11(12)13)8(15(17)18)5-7(6)14/h3,5,11H,2,4,14H2,1H3.
What are the key properties of ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate?
ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate has a molecular weight of 290.22 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-5-(difluoromethoxy)-4-nitrophenyl]acetate is sourced from PubChem (CID 171011643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).