ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate

C12H14N2O5 — CID 11425592

IUPACethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate
SMILESCCOC(=O)CCO/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-2-18-12(15)7-8-19-13-9-10-3-5-11(6-4-10)14(16)17/h3-6,9H,2,7-8H2,1H3/b13-9+
InChIKeySANMEWCMKCFSCJ-UKTHLTGXSA-N
MW266.25 g/mol
LogP1.90
Rot. Bonds7

About ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate

ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate (PubChem CID 11425592) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate.

Molecular Properties

Compound Nameethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate
PubChem CID11425592
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate
SMILESCCOC(=O)CCO/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O5/c1-2-18-12(15)7-8-19-13-9-10-3-5-11(6-4-10)14(16)17/h3-6,9H,2,7-8H2,1H3/b13-9+
InChIKeySANMEWCMKCFSCJ-UKTHLTGXSA-N
XLogP1.90
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
(Z)-1-(4-methylphenyl)-N-[(4-nitrophenyl)methoxy]methanimine
CID 7705187
ethane;ethyl 4-(4-nitrophenoxy)butanoate
CID 144742944
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
(E)-1-(4-nitrophenyl)-N-phenylmethoxymethanimine
CID 13147214
O-ethyl (E)-3-(4-nitrophenyl)prop-2-enethioate
CID 6450716
sodium 5-ethoxycarbonyl-3-[(Z)-(4-nitrophenyl)methylideneamino]triazol-4-olate
CID 135714041
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
(E)-N-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)methanimine
CID 12969860

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate?
The IUPAC name of ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate (CID 11425592) is ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate.
What is the SMILES notation for ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate?
The canonical SMILES for ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate is CCOC(=O)CCO/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate?
The InChIKey is SANMEWCMKCFSCJ-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-2-18-12(15)7-8-19-13-9-10-3-5-11(6-4-10)14(16)17/h3-6,9H,2,7-8H2,1H3/b13-9+.
What are the key properties of ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate?
ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate has a molecular weight of 266.25 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-(4-nitrophenyl)methylideneamino]oxypropanoate is sourced from PubChem (CID 11425592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).