tris(prop-2-enoic acid);1,3,5-triazinane

C12H21N3O6 — CID 174985722

IUPACtris(prop-2-enoic acid);1,3,5-triazinane
SMILESC1NCNCN1.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O
InChIInChI=1S/C3H9N3.3C3H4O2/c1-4-2-6-3-5-1;3*1-2-3(4)5/h4-6H,1-3H2;3*2H,1H2,(H,4,5)
InChIKeyIUEUPKQUHCPKBR-UHFFFAOYSA-N
MW303.32 g/mol
LogP-0.59
Rot. Bonds3

About tris(prop-2-enoic acid);1,3,5-triazinane

tris(prop-2-enoic acid);1,3,5-triazinane (PubChem CID 174985722) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is tris(prop-2-enoic acid);1,3,5-triazinane.

Molecular Properties

Compound Nametris(prop-2-enoic acid);1,3,5-triazinane
PubChem CID174985722
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Nametris(prop-2-enoic acid);1,3,5-triazinane
SMILESC1NCNCN1.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O
InChIInChI=1S/C3H9N3.3C3H4O2/c1-4-2-6-3-5-1;3*1-2-3(4)5/h4-6H,1-3H2;3*2H,1H2,(H,4,5)
InChIKeyIUEUPKQUHCPKBR-UHFFFAOYSA-N
XLogP-0.59
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

calcium;prop-2-enoic acid;dichloride
CID 172857747
prop-2-enoic acid;pyrrolidine
CID 159655910
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;hydrochloride
CID 22354205
CID 87061462
CID 87061462
bis(prop-2-enoic acid);hydrochloride
CID 88811054
iron(2+);prop-2-enoic acid
CID 10290804
cerium;bis(prop-2-enoic acid)
CID 169316659
Acrylic acid potassium salt
CID 87124626
azane;prop-2-enoic acid
CID 173158019
prop-2-enoic acid;hexahydrate
CID 172682107
prop-2-enoic acid;pentahydrobromide
CID 172798031

Frequently Asked Questions

What is the IUPAC name of tris(prop-2-enoic acid);1,3,5-triazinane?
The IUPAC name of tris(prop-2-enoic acid);1,3,5-triazinane (CID 174985722) is tris(prop-2-enoic acid);1,3,5-triazinane.
What is the SMILES notation for tris(prop-2-enoic acid);1,3,5-triazinane?
The canonical SMILES for tris(prop-2-enoic acid);1,3,5-triazinane is C1NCNCN1.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.
What is the InChIKey of tris(prop-2-enoic acid);1,3,5-triazinane?
The InChIKey is IUEUPKQUHCPKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3.3C3H4O2/c1-4-2-6-3-5-1;3*1-2-3(4)5/h4-6H,1-3H2;3*2H,1H2,(H,4,5).
What are the key properties of tris(prop-2-enoic acid);1,3,5-triazinane?
tris(prop-2-enoic acid);1,3,5-triazinane has a molecular weight of 303.32 g/mol, XLogP of -0.59, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(prop-2-enoic acid);1,3,5-triazinane is sourced from PubChem (CID 174985722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).