ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate

C14H18N2O5 — CID 57198655

IUPACethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate
SMILESCCOC(=O)CCC=C(C)NOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-3-20-14(17)10-6-7-11(2)15-21-13-9-5-4-8-12(13)16(18)19/h4-5,7-9,15H,3,6,10H2,1-2H3
InChIKeyZMTBNRFJUKKJBY-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.73
Rot. Bonds8

About ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate

ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate (PubChem CID 57198655) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate.

Molecular Properties

Compound Nameethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate
PubChem CID57198655
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nameethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate
SMILESCCOC(=O)CCC=C(C)NOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-3-20-14(17)10-6-7-11(2)15-21-13-9-5-4-8-12(13)16(18)19/h4-5,7-9,15H,3,6,10H2,1-2H3
InChIKeyZMTBNRFJUKKJBY-UHFFFAOYSA-N
XLogP2.73
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.73
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate?
The IUPAC name of ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate (CID 57198655) is ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate.
What is the SMILES notation for ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate?
The canonical SMILES for ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate is CCOC(=O)CCC=C(C)NOc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate?
The InChIKey is ZMTBNRFJUKKJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-3-20-14(17)10-6-7-11(2)15-21-13-9-5-4-8-12(13)16(18)19/h4-5,7-9,15H,3,6,10H2,1-2H3.
What are the key properties of ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate?
ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate has a molecular weight of 294.31 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-nitrophenoxy)amino]hex-4-enoate is sourced from PubChem (CID 57198655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).