ethyl 3-nitro-4-oxopent-2-enoate

C7H9NO5 — CID 138454359

IUPACethyl 3-nitro-4-oxopent-2-enoate
SMILESCCOC(=O)C=C(C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C7H9NO5/c1-3-13-7(10)4-6(5(2)9)8(11)12/h4H,3H2,1-2H3
InChIKeyVTKKXABFZALKGF-UHFFFAOYSA-N
MW187.15 g/mol
LogP0.30
Rot. Bonds4

About ethyl 3-nitro-4-oxopent-2-enoate

ethyl 3-nitro-4-oxopent-2-enoate (PubChem CID 138454359) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is ethyl 3-nitro-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl 3-nitro-4-oxopent-2-enoate
PubChem CID138454359
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Nameethyl 3-nitro-4-oxopent-2-enoate
SMILESCCOC(=O)C=C(C(C)=O)[N+](=O)[O-]
InChIInChI=1S/C7H9NO5/c1-3-13-7(10)4-6(5(2)9)8(11)12/h4H,3H2,1-2H3
InChIKeyVTKKXABFZALKGF-UHFFFAOYSA-N
XLogP0.30
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-nitropent-2-enoate
CID 11521161
ethyl (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
Methyl 4-methyl-2-nitro-2-pentenoate
CID 85157100
methyl (Z)-4-methyl-2-nitropent-2-enoate
CID 12119933
ethyl (E)-3-nitropent-2-enoate
CID 12436524
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
ethyl (E)-4-methyl-3-nitropent-2-enoate
CID 12436528
Ethyl 2-(methoxyamino)-4-oxopent-2-enoate
CID 57035771
Ethyl 3-nitropent-2-enoate
CID 72993389
Ethyl 2-nitropent-2-enoate
CID 159721678
2-methyl-3-nitro-2H-furan-5-one
CID 163737405
ethyl (2Z,4E)-5-nitrohepta-2,4-dienoate
CID 164091957

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-4-oxopent-2-enoate?
The IUPAC name of ethyl 3-nitro-4-oxopent-2-enoate (CID 138454359) is ethyl 3-nitro-4-oxopent-2-enoate.
What is the SMILES notation for ethyl 3-nitro-4-oxopent-2-enoate?
The canonical SMILES for ethyl 3-nitro-4-oxopent-2-enoate is CCOC(=O)C=C(C(C)=O)[N+](=O)[O-].
What is the InChIKey of ethyl 3-nitro-4-oxopent-2-enoate?
The InChIKey is VTKKXABFZALKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c1-3-13-7(10)4-6(5(2)9)8(11)12/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-nitro-4-oxopent-2-enoate?
ethyl 3-nitro-4-oxopent-2-enoate has a molecular weight of 187.15 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-4-oxopent-2-enoate is sourced from PubChem (CID 138454359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).