ethyl 4-nitrobutanoate

C6H11NO4 — CID 4144030

IUPACethyl 4-nitrobutanoate
SMILESCCOC(=O)CCC[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-2-11-6(8)4-3-5-7(9)10/h2-5H2,1H3
InChIKeyJDCIBQNRJNANBE-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.61
Rot. Bonds5

About ethyl 4-nitrobutanoate

ethyl 4-nitrobutanoate (PubChem CID 4144030) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is ethyl 4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 4-nitrobutanoate
PubChem CID4144030
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Nameethyl 4-nitrobutanoate
SMILESCCOC(=O)CCC[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-2-11-6(8)4-3-5-7(9)10/h2-5H2,1H3
InChIKeyJDCIBQNRJNANBE-UHFFFAOYSA-N
XLogP0.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 4-nitrobutanoate?
The IUPAC name of ethyl 4-nitrobutanoate (CID 4144030) is ethyl 4-nitrobutanoate.
What is the SMILES notation for ethyl 4-nitrobutanoate?
The canonical SMILES for ethyl 4-nitrobutanoate is CCOC(=O)CCC[N+](=O)[O-].
What is the InChIKey of ethyl 4-nitrobutanoate?
The InChIKey is JDCIBQNRJNANBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-2-11-6(8)4-3-5-7(9)10/h2-5H2,1H3.
What are the key properties of ethyl 4-nitrobutanoate?
ethyl 4-nitrobutanoate has a molecular weight of 161.16 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitrobutanoate is sourced from PubChem (CID 4144030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).