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

C9H7ClFNO5 — CID 3729764

IUPAC(2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate
SMILESCCOC(=O)Oc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO5/c1-2-16-9(13)17-8-4-7(12(14)15)6(11)3-5(8)10/h3-4H,2H2,1H3
InChIKeyBGMMWAHLBZGOBB-UHFFFAOYSA-N
MW263.61 g/mol
LogP2.92
Rot. Bonds3

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

(2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate (PubChem CID 3729764) has the molecular formula C9H7ClFNO5 and a molecular weight of 263.61 g/mol. Its IUPAC name is (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate.

Molecular Properties

Compound Name(2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate
PubChem CID3729764
Molecular FormulaC9H7ClFNO5
Molecular Weight263.61 g/mol
Exact Mass263.00
IUPAC Name(2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate
SMILESCCOC(=O)Oc1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C9H7ClFNO5/c1-2-16-9(13)17-8-4-7(12(14)15)6(11)3-5(8)10/h3-4H,2H2,1H3
InChIKeyBGMMWAHLBZGOBB-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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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate?
The IUPAC name of (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate (CID 3729764) is (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate.
What is the SMILES notation for (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate?
The canonical SMILES for (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate is CCOC(=O)Oc1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate?
The InChIKey is BGMMWAHLBZGOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFNO5/c1-2-16-9(13)17-8-4-7(12(14)15)6(11)3-5(8)10/h3-4H,2H2,1H3.
What are the key properties of (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate?
(2-chloro-4-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 (2-chloro-4-fluoro-5-nitrophenyl) ethyl carbonate is sourced from PubChem (CID 3729764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).