ethyl (E)-4-nitrobut-2-enoate

C6H9NO4 — CID 121272744

IUPACethyl (E)-4-nitrobut-2-enoate
SMILESCCOC(=O)/C=C/C[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-2-11-6(8)4-3-5-7(9)10/h3-4H,2,5H2,1H3/b4-3+
InChIKeyQVWFXYMSALHUDG-ONEGZZNKSA-N
MW159.14 g/mol
LogP0.38
Rot. Bonds4

About ethyl (E)-4-nitrobut-2-enoate

ethyl (E)-4-nitrobut-2-enoate (PubChem CID 121272744) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is ethyl (E)-4-nitrobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-nitrobut-2-enoate
PubChem CID121272744
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Nameethyl (E)-4-nitrobut-2-enoate
SMILESCCOC(=O)/C=C/C[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-2-11-6(8)4-3-5-7(9)10/h3-4H,2,5H2,1H3/b4-3+
InChIKeyQVWFXYMSALHUDG-ONEGZZNKSA-N
XLogP0.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.38
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 (Z)-pent-2-enoate
CID 11332473
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-oxopent-2-enoate;nitromethane
CID 160922677
diethyl 2-[(E)-4-nitrobut-2-enyl]propanedioate
CID 121222735
CID 88935582
CID 88935582
ethyl (2E,4E)-5-nitropenta-2,4-dienoate
CID 13296902
ethyl 4-chlorobut-2-enoate
CID 71354151
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606
ethyl (4E,6Z)-5-fluoro-4-(1-fluoroethenyl)-2-methylidene-8-nitroocta-4,6-dienoate
CID 129143870
sodium (E)-3-ethoxy-3-oxoprop-1-en-1-olate
CID 23663474

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-nitrobut-2-enoate?
The IUPAC name of ethyl (E)-4-nitrobut-2-enoate (CID 121272744) is ethyl (E)-4-nitrobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-nitrobut-2-enoate?
The canonical SMILES for ethyl (E)-4-nitrobut-2-enoate is CCOC(=O)/C=C/C[N+](=O)[O-].
What is the InChIKey of ethyl (E)-4-nitrobut-2-enoate?
The InChIKey is QVWFXYMSALHUDG-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-11-6(8)4-3-5-7(9)10/h3-4H,2,5H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-nitrobut-2-enoate?
ethyl (E)-4-nitrobut-2-enoate has a molecular weight of 159.14 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-nitrobut-2-enoate is sourced from PubChem (CID 121272744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).