ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate

C13H16N2O5 — CID 57278318

IUPACethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate
SMILESCCOC(=O)CC=C(C)NOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-3-19-13(16)9-8-10(2)14-20-12-7-5-4-6-11(12)15(17)18/h4-8,14H,3,9H2,1-2H3
InChIKeyHMHIRIVAIDECMA-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.34
Rot. Bonds7

About ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate

ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate (PubChem CID 57278318) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate.

Molecular Properties

Compound Nameethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate
PubChem CID57278318
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Nameethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate
SMILESCCOC(=O)CC=C(C)NOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-3-19-13(16)9-8-10(2)14-20-12-7-5-4-6-11(12)15(17)18/h4-8,14H,3,9H2,1-2H3
InChIKeyHMHIRIVAIDECMA-UHFFFAOYSA-N
XLogP2.34
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.34
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 4-[(2-nitrophenoxy)amino]pent-3-enoate?
The IUPAC name of ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate (CID 57278318) is ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate.
What is the SMILES notation for ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate?
The canonical SMILES for ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate is CCOC(=O)CC=C(C)NOc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate?
The InChIKey is HMHIRIVAIDECMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-19-13(16)9-8-10(2)14-20-12-7-5-4-6-11(12)15(17)18/h4-8,14H,3,9H2,1-2H3.
What are the key properties of ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate?
ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate has a molecular weight of 280.28 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-nitrophenoxy)amino]pent-3-enoate is sourced from PubChem (CID 57278318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).