2-ethyl-4-nitrobutanoic acid

C6H11NO4 — CID 46223056

IUPAC2-ethyl-4-nitrobutanoic acid
SMILESCCC(CC[N+](=O)[O-])C(=O)O
InChIInChI=1S/C6H11NO4/c1-2-5(6(8)9)3-4-7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyUNJUZVBTTIHCID-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.76
Rot. Bonds5

About 2-ethyl-4-nitrobutanoic acid

2-ethyl-4-nitrobutanoic acid (PubChem CID 46223056) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-ethyl-4-nitrobutanoic acid.

Molecular Properties

Compound Name2-ethyl-4-nitrobutanoic acid
PubChem CID46223056
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-ethyl-4-nitrobutanoic acid
SMILESCCC(CC[N+](=O)[O-])C(=O)O
InChIInChI=1S/C6H11NO4/c1-2-5(6(8)9)3-4-7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyUNJUZVBTTIHCID-UHFFFAOYSA-N
XLogP0.76
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-ethyl-4-nitrobutanoic acid?
The IUPAC name of 2-ethyl-4-nitrobutanoic acid (CID 46223056) is 2-ethyl-4-nitrobutanoic acid.
What is the SMILES notation for 2-ethyl-4-nitrobutanoic acid?
The canonical SMILES for 2-ethyl-4-nitrobutanoic acid is CCC(CC[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-ethyl-4-nitrobutanoic acid?
The InChIKey is UNJUZVBTTIHCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-2-5(6(8)9)3-4-7(10)11/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-ethyl-4-nitrobutanoic acid?
2-ethyl-4-nitrobutanoic acid has a molecular weight of 161.16 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-nitrobutanoic acid is sourced from PubChem (CID 46223056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).