trimethyl nitromethanetricarboxylate

C7H9NO8 — CID 121272574

IUPACtrimethyl nitromethanetricarboxylate
SMILESCOC(=O)C(C(=O)OC)(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C7H9NO8/c1-14-4(9)7(8(12)13,5(10)15-2)6(11)16-3/h1-3H3
InChIKeyPZZSNOZCFFEKNC-UHFFFAOYSA-N
MW235.15 g/mol
LogP-1.48
Rot. Bonds4

About trimethyl nitromethanetricarboxylate

trimethyl nitromethanetricarboxylate (PubChem CID 121272574) has the molecular formula C7H9NO8 and a molecular weight of 235.15 g/mol. Its IUPAC name is trimethyl nitromethanetricarboxylate.

Molecular Properties

Compound Nametrimethyl nitromethanetricarboxylate
PubChem CID121272574
Molecular FormulaC7H9NO8
Molecular Weight235.15 g/mol
Exact Mass235.03
IUPAC Nametrimethyl nitromethanetricarboxylate
SMILESCOC(=O)C(C(=O)OC)(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C7H9NO8/c1-14-4(9)7(8(12)13,5(10)15-2)6(11)16-3/h1-3H3
InChIKeyPZZSNOZCFFEKNC-UHFFFAOYSA-N
XLogP-1.48
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 trimethyl nitromethanetricarboxylate?
The IUPAC name of trimethyl nitromethanetricarboxylate (CID 121272574) is trimethyl nitromethanetricarboxylate.
What is the SMILES notation for trimethyl nitromethanetricarboxylate?
The canonical SMILES for trimethyl nitromethanetricarboxylate is COC(=O)C(C(=O)OC)(C(=O)OC)[N+](=O)[O-].
What is the InChIKey of trimethyl nitromethanetricarboxylate?
The InChIKey is PZZSNOZCFFEKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO8/c1-14-4(9)7(8(12)13,5(10)15-2)6(11)16-3/h1-3H3.
What are the key properties of trimethyl nitromethanetricarboxylate?
trimethyl nitromethanetricarboxylate has a molecular weight of 235.15 g/mol, XLogP of -1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl nitromethanetricarboxylate is sourced from PubChem (CID 121272574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).