2-[1-(nitromethyl)cyclobutyl]propanedioate

C8H9NO6-2 — CID 22417206

IUPAC2-[1-(nitromethyl)cyclobutyl]propanedioate
SMILESO=C([O-])C(C(=O)[O-])C1(C[N+](=O)[O-])CCC1
InChIInChI=1S/C8H11NO6/c10-6(11)5(7(12)13)8(2-1-3-8)4-9(14)15/h5H,1-4H2,(H,10,11)(H,12,13)/p-2
InChIKeyHVSZHYDCPUUXJK-UHFFFAOYSA-L
MW215.16 g/mol
LogP-2.45
Rot. Bonds5

About 2-[1-(nitromethyl)cyclobutyl]propanedioate

2-[1-(nitromethyl)cyclobutyl]propanedioate (PubChem CID 22417206) has the molecular formula C8H9NO6-2 and a molecular weight of 215.16 g/mol. Its IUPAC name is 2-[1-(nitromethyl)cyclobutyl]propanedioate.

Molecular Properties

Compound Name2-[1-(nitromethyl)cyclobutyl]propanedioate
PubChem CID22417206
Molecular FormulaC8H9NO6-2
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name2-[1-(nitromethyl)cyclobutyl]propanedioate
SMILESO=C([O-])C(C(=O)[O-])C1(C[N+](=O)[O-])CCC1
InChIInChI=1S/C8H11NO6/c10-6(11)5(7(12)13)8(2-1-3-8)4-9(14)15/h5H,1-4H2,(H,10,11)(H,12,13)/p-2
InChIKeyHVSZHYDCPUUXJK-UHFFFAOYSA-L
XLogP-2.45
TPSA123.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 2-[1-(nitromethyl)cyclobutyl]propanedioate?
The IUPAC name of 2-[1-(nitromethyl)cyclobutyl]propanedioate (CID 22417206) is 2-[1-(nitromethyl)cyclobutyl]propanedioate.
What is the SMILES notation for 2-[1-(nitromethyl)cyclobutyl]propanedioate?
The canonical SMILES for 2-[1-(nitromethyl)cyclobutyl]propanedioate is O=C([O-])C(C(=O)[O-])C1(C[N+](=O)[O-])CCC1.
What is the InChIKey of 2-[1-(nitromethyl)cyclobutyl]propanedioate?
The InChIKey is HVSZHYDCPUUXJK-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11NO6/c10-6(11)5(7(12)13)8(2-1-3-8)4-9(14)15/h5H,1-4H2,(H,10,11)(H,12,13)/p-2.
What are the key properties of 2-[1-(nitromethyl)cyclobutyl]propanedioate?
2-[1-(nitromethyl)cyclobutyl]propanedioate has a molecular weight of 215.16 g/mol, XLogP of -2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(nitromethyl)cyclobutyl]propanedioate is sourced from PubChem (CID 22417206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).