ethyl (4-nitrophenyl) carbonate

C9H9NO5 — CID 586863

IUPACethyl (4-nitrophenyl) carbonate
SMILESCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5/c1-2-14-9(11)15-8-5-3-7(4-6-8)10(12)13/h3-6H,2H2,1H3
InChIKeyOFJLSOXXIMLDDL-UHFFFAOYSA-N
MW211.17 g/mol
LogP2.13
Rot. Bonds3

About ethyl (4-nitrophenyl) carbonate

ethyl (4-nitrophenyl) carbonate (PubChem CID 586863) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Nameethyl (4-nitrophenyl) carbonate
PubChem CID586863
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Nameethyl (4-nitrophenyl) carbonate
SMILESCCOC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5/c1-2-14-9(11)15-8-5-3-7(4-6-8)10(12)13/h3-6H,2H2,1H3
InChIKeyOFJLSOXXIMLDDL-UHFFFAOYSA-N
XLogP2.13
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 52.13
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 ethyl (4-nitrophenyl) carbonate?
The IUPAC name of ethyl (4-nitrophenyl) carbonate (CID 586863) is ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for ethyl (4-nitrophenyl) carbonate is CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (4-nitrophenyl) carbonate?
The InChIKey is OFJLSOXXIMLDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-2-14-9(11)15-8-5-3-7(4-6-8)10(12)13/h3-6H,2H2,1H3.
What are the key properties of ethyl (4-nitrophenyl) carbonate?
ethyl (4-nitrophenyl) carbonate has a molecular weight of 211.17 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 586863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).