propane-1,1,1,2,2-pentacarboxamide

C8H13N5O5 — CID 21453553

IUPACpropane-1,1,1,2,2-pentacarboxamide
SMILESCC(C(N)=O)(C(N)=O)C(C(N)=O)(C(N)=O)C(N)=O
InChIInChI=1S/C8H13N5O5/c1-7(2(9)14,3(10)15)8(4(11)16,5(12)17)6(13)18/h1H3,(H2,9,14)(H2,10,15)(H2,11,16)(H2,12,17)(H2,13,18)
InChIKeyXWGXVIYUCSJDCL-UHFFFAOYSA-N
MW259.22 g/mol
LogP-4.59
Rot. Bonds6

About propane-1,1,1,2,2-pentacarboxamide

propane-1,1,1,2,2-pentacarboxamide (PubChem CID 21453553) has the molecular formula C8H13N5O5 and a molecular weight of 259.22 g/mol. Its IUPAC name is propane-1,1,1,2,2-pentacarboxamide.

Molecular Properties

Compound Namepropane-1,1,1,2,2-pentacarboxamide
PubChem CID21453553
Molecular FormulaC8H13N5O5
Molecular Weight259.22 g/mol
Exact Mass259.09
IUPAC Namepropane-1,1,1,2,2-pentacarboxamide
SMILESCC(C(N)=O)(C(N)=O)C(C(N)=O)(C(N)=O)C(N)=O
InChIInChI=1S/C8H13N5O5/c1-7(2(9)14,3(10)15)8(4(11)16,5(12)17)6(13)18/h1H3,(H2,9,14)(H2,10,15)(H2,11,16)(H2,12,17)(H2,13,18)
InChIKeyXWGXVIYUCSJDCL-UHFFFAOYSA-N
XLogP-4.59
TPSA215.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-4.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-Tetramethylbutanediamide
CID 20392437
Propane-1,1,1,2-tetracarboxamide
CID 87492893
Malonamide, 2-isopropyl-2-methyl-
CID 45122126

Frequently Asked Questions

What is the IUPAC name of propane-1,1,1,2,2-pentacarboxamide?
The IUPAC name of propane-1,1,1,2,2-pentacarboxamide (CID 21453553) is propane-1,1,1,2,2-pentacarboxamide.
What is the SMILES notation for propane-1,1,1,2,2-pentacarboxamide?
The canonical SMILES for propane-1,1,1,2,2-pentacarboxamide is CC(C(N)=O)(C(N)=O)C(C(N)=O)(C(N)=O)C(N)=O.
What is the InChIKey of propane-1,1,1,2,2-pentacarboxamide?
The InChIKey is XWGXVIYUCSJDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O5/c1-7(2(9)14,3(10)15)8(4(11)16,5(12)17)6(13)18/h1H3,(H2,9,14)(H2,10,15)(H2,11,16)(H2,12,17)(H2,13,18).
What are the key properties of propane-1,1,1,2,2-pentacarboxamide?
propane-1,1,1,2,2-pentacarboxamide has a molecular weight of 259.22 g/mol, XLogP of -4.59, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,1,2,2-pentacarboxamide is sourced from PubChem (CID 21453553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).