ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate

C12H13NO5 — CID 5286552

IUPACethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-
InChIKeyAKHFFHDDAUYJKO-FPLPWBNLSA-N
MW251.24 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate

ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate (PubChem CID 5286552) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate
PubChem CID5286552
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-
InChIKeyAKHFFHDDAUYJKO-FPLPWBNLSA-N
XLogP1.88
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.88
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate (CID 5286552) is ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate is CCOC(=O)COc1ccccc1/C=C\[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate?
The InChIKey is AKHFFHDDAUYJKO-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-17-12(14)9-18-11-6-4-3-5-10(11)7-8-13(15)16/h3-8H,2,9H2,1H3/b8-7-.
What are the key properties of ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate?
ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate has a molecular weight of 251.24 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-2-nitroethenyl]phenoxy]acetate is sourced from PubChem (CID 5286552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).