propane-1,1,1-tricarboxamide

C6H11N3O3 — CID 87824043

IUPACpropane-1,1,1-tricarboxamide
SMILESCCC(C(N)=O)(C(N)=O)C(N)=O
InChIInChI=1S/C6H11N3O3/c1-2-6(3(7)10,4(8)11)5(9)12/h2H2,1H3,(H2,7,10)(H2,8,11)(H2,9,12)
InChIKeyTVTYHZLXPFUGOO-UHFFFAOYSA-N
MW173.17 g/mol
LogP-2.16
Rot. Bonds4

About propane-1,1,1-tricarboxamide

propane-1,1,1-tricarboxamide (PubChem CID 87824043) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is propane-1,1,1-tricarboxamide.

Molecular Properties

Compound Namepropane-1,1,1-tricarboxamide
PubChem CID87824043
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Namepropane-1,1,1-tricarboxamide
SMILESCCC(C(N)=O)(C(N)=O)C(N)=O
InChIInChI=1S/C6H11N3O3/c1-2-6(3(7)10,4(8)11)5(9)12/h2H2,1H3,(H2,7,10)(H2,8,11)(H2,9,12)
InChIKeyTVTYHZLXPFUGOO-UHFFFAOYSA-N
XLogP-2.16
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-2.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propane-1,1,1-tricarboxamide?
The IUPAC name of propane-1,1,1-tricarboxamide (CID 87824043) is propane-1,1,1-tricarboxamide.
What is the SMILES notation for propane-1,1,1-tricarboxamide?
The canonical SMILES for propane-1,1,1-tricarboxamide is CCC(C(N)=O)(C(N)=O)C(N)=O.
What is the InChIKey of propane-1,1,1-tricarboxamide?
The InChIKey is TVTYHZLXPFUGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-2-6(3(7)10,4(8)11)5(9)12/h2H2,1H3,(H2,7,10)(H2,8,11)(H2,9,12).
What are the key properties of propane-1,1,1-tricarboxamide?
propane-1,1,1-tricarboxamide has a molecular weight of 173.17 g/mol, XLogP of -2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,1-tricarboxamide is sourced from PubChem (CID 87824043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).