4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate

C17H16F2N2O9 — CID 157398561

IUPAC4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate
SMILESCOCC(Oc1ccc(F)c([N+](=O)[O-])c1)C(=O)OC.O=[N+]([O-])c1cc(O)ccc1F
InChIInChI=1S/C11H12FNO6.C6H4FNO3/c1-17-6-10(11(14)18-2)19-7-3-4-8(12)9(5-7)13(15)16;7-5-2-1-4(9)3-6(5)8(10)11/h3-5,10H,6H2,1-2H3;1-3,9H
InChIKeyBMWJPNVALDUCMT-UHFFFAOYSA-N
MW430.32 g/mol
LogP2.74
Rot. Bonds7

About 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate

4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate (PubChem CID 157398561) has the molecular formula C17H16F2N2O9 and a molecular weight of 430.32 g/mol. Its IUPAC name is 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate.

Molecular Properties

Compound Name4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate
PubChem CID157398561
Molecular FormulaC17H16F2N2O9
Molecular Weight430.32 g/mol
Exact Mass430.08
IUPAC Name4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate
SMILESCOCC(Oc1ccc(F)c([N+](=O)[O-])c1)C(=O)OC.O=[N+]([O-])c1cc(O)ccc1F
InChIInChI=1S/C11H12FNO6.C6H4FNO3/c1-17-6-10(11(14)18-2)19-7-3-4-8(12)9(5-7)13(15)16;7-5-2-1-4(9)3-6(5)8(10)11/h3-5,10H,6H2,1-2H3;1-3,9H
InChIKeyBMWJPNVALDUCMT-UHFFFAOYSA-N
XLogP2.74
TPSA151.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate?
The IUPAC name of 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate (CID 157398561) is 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate.
What is the SMILES notation for 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate?
The canonical SMILES for 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate is COCC(Oc1ccc(F)c([N+](=O)[O-])c1)C(=O)OC.O=[N+]([O-])c1cc(O)ccc1F.
What is the InChIKey of 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate?
The InChIKey is BMWJPNVALDUCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO6.C6H4FNO3/c1-17-6-10(11(14)18-2)19-7-3-4-8(12)9(5-7)13(15)16;7-5-2-1-4(9)3-6(5)8(10)11/h3-5,10H,6H2,1-2H3;1-3,9H.
What are the key properties of 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate?
4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate has a molecular weight of 430.32 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitrophenol;methyl 2-(4-fluoro-3-nitrophenoxy)-3-methoxypropanoate is sourced from PubChem (CID 157398561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).