3-ethyl-2-nitropent-2-enoic acid

C7H11NO4 — CID 90026399

IUPAC3-ethyl-2-nitropent-2-enoic acid
SMILESCCC(CC)=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-3-5(4-2)6(7(9)10)8(11)12/h3-4H2,1-2H3,(H,9,10)
InChIKeyUITJTNPLPZPGSU-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.42
Rot. Bonds4

About 3-ethyl-2-nitropent-2-enoic acid

3-ethyl-2-nitropent-2-enoic acid (PubChem CID 90026399) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-ethyl-2-nitropent-2-enoic acid.

Molecular Properties

Compound Name3-ethyl-2-nitropent-2-enoic acid
PubChem CID90026399
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-ethyl-2-nitropent-2-enoic acid
SMILESCCC(CC)=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-3-5(4-2)6(7(9)10)8(11)12/h3-4H2,1-2H3,(H,9,10)
InChIKeyUITJTNPLPZPGSU-UHFFFAOYSA-N
XLogP1.42
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-nitropent-2-enoic acid?
The IUPAC name of 3-ethyl-2-nitropent-2-enoic acid (CID 90026399) is 3-ethyl-2-nitropent-2-enoic acid.
What is the SMILES notation for 3-ethyl-2-nitropent-2-enoic acid?
The canonical SMILES for 3-ethyl-2-nitropent-2-enoic acid is CCC(CC)=C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-ethyl-2-nitropent-2-enoic acid?
The InChIKey is UITJTNPLPZPGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-5(4-2)6(7(9)10)8(11)12/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-ethyl-2-nitropent-2-enoic acid?
3-ethyl-2-nitropent-2-enoic acid has a molecular weight of 173.17 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-nitropent-2-enoic acid is sourced from PubChem (CID 90026399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).