ethyl 3-methyl-2-nitropent-2-enoate

C8H13NO4 — CID 86028929

IUPACethyl 3-methyl-2-nitropent-2-enoate
SMILESCCOC(=O)C(=C(C)CC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-4-6(3)7(9(11)12)8(10)13-5-2/h4-5H2,1-3H3
InChIKeyFPSRNAQLRBYBGQ-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.51
Rot. Bonds4

About ethyl 3-methyl-2-nitropent-2-enoate

ethyl 3-methyl-2-nitropent-2-enoate (PubChem CID 86028929) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 3-methyl-2-nitropent-2-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-nitropent-2-enoate
PubChem CID86028929
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 3-methyl-2-nitropent-2-enoate
SMILESCCOC(=O)C(=C(C)CC)[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-4-6(3)7(9(11)12)8(10)13-5-2/h4-5H2,1-3H3
InChIKeyFPSRNAQLRBYBGQ-UHFFFAOYSA-N
XLogP1.51
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.51
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'}

Analyze ethyl 3-methyl-2-nitropent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-methyl-2-nitrobut-2-enoate
CID 422947
Methyl 4-methyl-2-nitro-2-pentenoate
CID 85157100
Ethyl 3-methyl-2-nitrobut-2-enoate
CID 241627
methyl (Z)-4-methyl-2-nitropent-2-enoate
CID 12119933
Potassium methyl 3-methyl-2-nitrobut-2-enoate
CID 54606708
Methyl 2-nitro-2-(oxan-4-ylidene)acetate
CID 60016881
Ethyl 2-nitropent-2-enoate
CID 159721678
ethyl (E)-2-nitropent-2-enoate
CID 166798932
Ethyl 4,4-dimethyl-2-nitropent-2-enoate
CID 170714853
methyl (E)-4-methyl-2-nitropent-2-enoate
CID 10487418
ethyl 2-nitro-2-(2H-pyran-4(3H,5H,6H)-ylidene)acetate
CID 15946560
ethyl (Z)-4-methyl-2-nitrohex-2-enoate
CID 56945233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-nitropent-2-enoate?
The IUPAC name of ethyl 3-methyl-2-nitropent-2-enoate (CID 86028929) is ethyl 3-methyl-2-nitropent-2-enoate.
What is the SMILES notation for ethyl 3-methyl-2-nitropent-2-enoate?
The canonical SMILES for ethyl 3-methyl-2-nitropent-2-enoate is CCOC(=O)C(=C(C)CC)[N+](=O)[O-].
What is the InChIKey of ethyl 3-methyl-2-nitropent-2-enoate?
The InChIKey is FPSRNAQLRBYBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-4-6(3)7(9(11)12)8(10)13-5-2/h4-5H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-nitropent-2-enoate?
ethyl 3-methyl-2-nitropent-2-enoate has a molecular weight of 187.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-nitropent-2-enoate is sourced from PubChem (CID 86028929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).