ethoxy (2-nitrophenyl) carbonate

C9H9NO6 — CID 88781671

IUPACethoxy (2-nitrophenyl) carbonate
SMILESCCOOC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6/c1-2-14-16-9(11)15-8-6-4-3-5-7(8)10(12)13/h3-6H,2H2,1H3
InChIKeySQPMATPFBKVDRK-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.06
Rot. Bonds4

About ethoxy (2-nitrophenyl) carbonate

ethoxy (2-nitrophenyl) carbonate (PubChem CID 88781671) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is ethoxy (2-nitrophenyl) carbonate.

Molecular Properties

Compound Nameethoxy (2-nitrophenyl) carbonate
PubChem CID88781671
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Nameethoxy (2-nitrophenyl) carbonate
SMILESCCOOC(=O)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO6/c1-2-14-16-9(11)15-8-6-4-3-5-7(8)10(12)13/h3-6H,2H2,1H3
InChIKeySQPMATPFBKVDRK-UHFFFAOYSA-N
XLogP2.06
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
CID 175518367
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
(2-nitrophenyl) hexadecanoate
CID 4072416
(2-nitrophenyl) 3-bromo-2,2-diethoxypropanoate
CID 70518644
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
CID 174580034
CID 174580034

Frequently Asked Questions

What is the IUPAC name of ethoxy (2-nitrophenyl) carbonate?
The IUPAC name of ethoxy (2-nitrophenyl) carbonate (CID 88781671) is ethoxy (2-nitrophenyl) carbonate.
What is the SMILES notation for ethoxy (2-nitrophenyl) carbonate?
The canonical SMILES for ethoxy (2-nitrophenyl) carbonate is CCOOC(=O)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethoxy (2-nitrophenyl) carbonate?
The InChIKey is SQPMATPFBKVDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-2-14-16-9(11)15-8-6-4-3-5-7(8)10(12)13/h3-6H,2H2,1H3.
What are the key properties of ethoxy (2-nitrophenyl) carbonate?
ethoxy (2-nitrophenyl) carbonate has a molecular weight of 227.17 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy (2-nitrophenyl) carbonate is sourced from PubChem (CID 88781671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).