ethyl (E)-5-nitropent-2-enoate

C7H11NO4 — CID 71682701

IUPACethyl (E)-5-nitropent-2-enoate
SMILESCCOC(=O)/C=C/CC[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-2-12-7(9)5-3-4-6-8(10)11/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyJZDYCFWHNKNUMS-HWKANZROSA-N
MW173.17 g/mol
LogP0.77
Rot. Bonds5

About ethyl (E)-5-nitropent-2-enoate

ethyl (E)-5-nitropent-2-enoate (PubChem CID 71682701) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl (E)-5-nitropent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-nitropent-2-enoate
PubChem CID71682701
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl (E)-5-nitropent-2-enoate
SMILESCCOC(=O)/C=C/CC[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-2-12-7(9)5-3-4-6-8(10)11/h3,5H,2,4,6H2,1H3/b5-3+
InChIKeyJZDYCFWHNKNUMS-HWKANZROSA-N
XLogP0.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 (E)-7-nitrohept-2-enoate
CID 90135470
ethyl (E)-8-nitrooct-2-enoate
CID 44549169
ethyl (E)-6-nitrohex-2-enoate
CID 71527030
Ethyl 6-nitrosorbate
CID 129805808
ethyl (Z)-8-nitrooct-2-enoate
CID 134838470
ethyl (E)-2-(nitromethyl)pent-2-enoate
CID 10845263
[(E)-4-nitrobut-2-enyl] acetate
CID 12386449
methyl (E)-4-nitrobut-2-enoate
CID 12572506
1-Acetoxy-4-nitro-but-2-ene
CID 54179035
ethyl (E)-4-nitrobut-2-enoate
CID 121272744
Ethyl 7-nitrohept-2-enoate
CID 123297317
Actic acid (1-nitro-2-hexen-4-yl)ester
CID 131711051

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-nitropent-2-enoate?
The IUPAC name of ethyl (E)-5-nitropent-2-enoate (CID 71682701) is ethyl (E)-5-nitropent-2-enoate.
What is the SMILES notation for ethyl (E)-5-nitropent-2-enoate?
The canonical SMILES for ethyl (E)-5-nitropent-2-enoate is CCOC(=O)/C=C/CC[N+](=O)[O-].
What is the InChIKey of ethyl (E)-5-nitropent-2-enoate?
The InChIKey is JZDYCFWHNKNUMS-HWKANZROSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-12-7(9)5-3-4-6-8(10)11/h3,5H,2,4,6H2,1H3/b5-3+.
What are the key properties of ethyl (E)-5-nitropent-2-enoate?
ethyl (E)-5-nitropent-2-enoate has a molecular weight of 173.17 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-nitropent-2-enoate is sourced from PubChem (CID 71682701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).