(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate

C9H7ClFNO5 — CID 154694360

IUPAC(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
SMILESCCOC(=O)Oc1cc([N+](=O)[O-])c(Cl)cc1F
InChIInChI=1S/C9H7ClFNO5/c1-2-16-9(13)17-8-4-7(12(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3
InChIKeyIQTASMVKSYDVOR-UHFFFAOYSA-N
MW263.61 g/mol
LogP2.92
Rot. Bonds3

About (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate

(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate (PubChem CID 154694360) has the molecular formula C9H7ClFNO5 and a molecular weight of 263.61 g/mol. Its IUPAC name is (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate.

Molecular Properties

Compound Name(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
PubChem CID154694360
Molecular FormulaC9H7ClFNO5
Molecular Weight263.61 g/mol
Exact Mass263.00
IUPAC Name(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
SMILESCCOC(=O)Oc1cc([N+](=O)[O-])c(Cl)cc1F
InChIInChI=1S/C9H7ClFNO5/c1-2-16-9(13)17-8-4-7(12(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3
InChIKeyIQTASMVKSYDVOR-UHFFFAOYSA-N
XLogP2.92
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.61
LogP ≤ 52.92
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

ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl (6-fluoro-7-nitro-4-oxo-1H-quinolin-3-yl) carbonate
CID 70024445
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2-amino-3-(4-chloro-2-hydroxy-5-nitrophenyl)propanoate
CID 170885720
ethyl N-(4-chloro-2,6-difluoro-3-nitrophenyl)carbamate
CID 18315089
ethyl 4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynoate
CID 170471924
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
N-(5-chloro-4-nitro-2-propoxyphenyl)acetamide
CID 2780656
1-chloro-2-(1-chloroprop-1-en-2-yloxy)-5-fluoro-4-nitrobenzene
CID 57043864
(E)-4-(4-chloro-5-fluoro-2-nitrophenyl)-3-ethoxy-2-ethyl-4-oxobut-2-enoic acid
CID 88608513

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate?
The IUPAC name of (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate (CID 154694360) is (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate.
What is the SMILES notation for (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate?
The canonical SMILES for (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate is CCOC(=O)Oc1cc([N+](=O)[O-])c(Cl)cc1F.
What is the InChIKey of (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate?
The InChIKey is IQTASMVKSYDVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO5/c1-2-16-9(13)17-8-4-7(12(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3.
What are the key properties of (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate?
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate has a molecular weight of 263.61 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate is sourced from PubChem (CID 154694360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).