prop-1-ene-1,1,2-tricarboxamide

C6H9N3O3 — CID 155668965

IUPACprop-1-ene-1,1,2-tricarboxamide
SMILESCC(C(N)=O)=C(C(N)=O)C(N)=O
InChIInChI=1S/C6H9N3O3/c1-2(4(7)10)3(5(8)11)6(9)12/h1H3,(H2,7,10)(H2,8,11)(H2,9,12)
InChIKeyBPMVFQQWUGGIAV-UHFFFAOYSA-N
MW171.16 g/mol
LogP-2.24
Rot. Bonds3

About prop-1-ene-1,1,2-tricarboxamide

prop-1-ene-1,1,2-tricarboxamide (PubChem CID 155668965) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is prop-1-ene-1,1,2-tricarboxamide.

Molecular Properties

Compound Nameprop-1-ene-1,1,2-tricarboxamide
PubChem CID155668965
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Nameprop-1-ene-1,1,2-tricarboxamide
SMILESCC(C(N)=O)=C(C(N)=O)C(N)=O
InChIInChI=1S/C6H9N3O3/c1-2(4(7)10)3(5(8)11)6(9)12/h1H3,(H2,7,10)(H2,8,11)(H2,9,12)
InChIKeyBPMVFQQWUGGIAV-UHFFFAOYSA-N
XLogP-2.24
TPSA129.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-2.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3,3-dihydroxy-2-methylprop-2-enamide
CID 23369191
(E)-3-hydroxy-2-methylbut-2-enamide
CID 87140433
acetamide
CID 139024037
3,3-dihydrazinyl-2-methylprop-2-enamide
CID 163555683
4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enamide
CID 22023492
3-(dimethylamino)-2-methylbut-2-enamide
CID 140503837
(E)-3-methoxy-2-methylbut-2-enamide
CID 55284643
acetamide;titanium
CID 159756610
acetamide;alumane
CID 174673000
acetamide;bismuthane
CID 174469104
acetamide;rhodium(2+)
CID 159449063
2,3,6,7-tetramethylocta-2,6-dien-4-ynamide
CID 59970557

Frequently Asked Questions

What is the IUPAC name of prop-1-ene-1,1,2-tricarboxamide?
The IUPAC name of prop-1-ene-1,1,2-tricarboxamide (CID 155668965) is prop-1-ene-1,1,2-tricarboxamide.
What is the SMILES notation for prop-1-ene-1,1,2-tricarboxamide?
The canonical SMILES for prop-1-ene-1,1,2-tricarboxamide is CC(C(N)=O)=C(C(N)=O)C(N)=O.
What is the InChIKey of prop-1-ene-1,1,2-tricarboxamide?
The InChIKey is BPMVFQQWUGGIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-2(4(7)10)3(5(8)11)6(9)12/h1H3,(H2,7,10)(H2,8,11)(H2,9,12).
What are the key properties of prop-1-ene-1,1,2-tricarboxamide?
prop-1-ene-1,1,2-tricarboxamide has a molecular weight of 171.16 g/mol, XLogP of -2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene-1,1,2-tricarboxamide is sourced from PubChem (CID 155668965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).