ethyl (5-fluoro-2-nitrophenyl) carbonate

C9H8FNO5 — CID 91722650

IUPACethyl (5-fluoro-2-nitrophenyl) carbonate
SMILESCCOC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO5/c1-2-15-9(12)16-8-5-6(10)3-4-7(8)11(13)14/h3-5H,2H2,1H3
InChIKeyVBGZJAOJZNJVOU-UHFFFAOYSA-N
MW229.16 g/mol
LogP2.27
Rot. Bonds3

About ethyl (5-fluoro-2-nitrophenyl) carbonate

ethyl (5-fluoro-2-nitrophenyl) carbonate (PubChem CID 91722650) has the molecular formula C9H8FNO5 and a molecular weight of 229.16 g/mol. Its IUPAC name is ethyl (5-fluoro-2-nitrophenyl) carbonate.

Molecular Properties

Compound Nameethyl (5-fluoro-2-nitrophenyl) carbonate
PubChem CID91722650
Molecular FormulaC9H8FNO5
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Nameethyl (5-fluoro-2-nitrophenyl) carbonate
SMILESCCOC(=O)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO5/c1-2-15-9(12)16-8-5-6(10)3-4-7(8)11(13)14/h3-5H,2H2,1H3
InChIKeyVBGZJAOJZNJVOU-UHFFFAOYSA-N
XLogP2.27
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
CID 47097369
ethyl 2-amino-3-(4-fluoro-2-nitrophenoxy)propanoate
CID 62368869
ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
CID 118612853
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051

Frequently Asked Questions

What is the IUPAC name of ethyl (5-fluoro-2-nitrophenyl) carbonate?
The IUPAC name of ethyl (5-fluoro-2-nitrophenyl) carbonate (CID 91722650) is ethyl (5-fluoro-2-nitrophenyl) carbonate.
What is the SMILES notation for ethyl (5-fluoro-2-nitrophenyl) carbonate?
The canonical SMILES for ethyl (5-fluoro-2-nitrophenyl) carbonate is CCOC(=O)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl (5-fluoro-2-nitrophenyl) carbonate?
The InChIKey is VBGZJAOJZNJVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO5/c1-2-15-9(12)16-8-5-6(10)3-4-7(8)11(13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl (5-fluoro-2-nitrophenyl) carbonate?
ethyl (5-fluoro-2-nitrophenyl) carbonate has a molecular weight of 229.16 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5-fluoro-2-nitrophenyl) carbonate is sourced from PubChem (CID 91722650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).