3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid

C7H8N2O4 — CID 78176268

IUPAC3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1CNC(=O)NC1=O
InChIInChI=1S/C7H8N2O4/c10-5(11)2-1-4-3-8-7(13)9-6(4)12/h1-2,4H,3H2,(H,10,11)(H2,8,9,12,13)
InChIKeyNQPLWCCQEGOBOM-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.92
Rot. Bonds2

About 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid

3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid (PubChem CID 78176268) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid
PubChem CID78176268
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1CNC(=O)NC1=O
InChIInChI=1S/C7H8N2O4/c10-5(11)2-1-4-3-8-7(13)9-6(4)12/h1-2,4H,3H2,(H,10,11)(H2,8,9,12,13)
InChIKeyNQPLWCCQEGOBOM-UHFFFAOYSA-N
XLogP-0.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dioxo-1,3-diazinane-5-carbohydrazide
CID 76845087
tetrakis((Z)-but-2-enedioic acid);bis(imidazolidin-2-one)
CID 139045424
5-iodo-1,3-diazinane-2,4-dione
CID 1283
5-methyl-(213C,1,3-14N2)1,3-diazinane-2,4-dione
CID 10654245
[(5S)-2,4-dioxo-1,3-diazinan-5-yl]boronic acid
CID 99773061
5-[(E)-3-oxobut-1-enyl]-1,3-diazinane-2,4,6-trione
CID 131234014
acetic acid;5-amino-1,3-diazinane-2,4,6-trione
CID 174550477
5-(ethylamino)-1,3-diazinane-2,4-dione
CID 45036964
CID 59896886
CID 59896886
5-nitro-1,3-diazinane-2,4-dione
CID 15858687
(E)-3-[(2S)-azetidin-2-yl]prop-2-enoic acid
CID 172530003
(Z)-3-(2,2-dimethylcyclopropyl)prop-2-enoic acid
CID 154493247

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid (CID 78176268) is 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid is O=C(O)C=CC1CNC(=O)NC1=O.
What is the InChIKey of 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid?
The InChIKey is NQPLWCCQEGOBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-5(11)2-1-4-3-8-7(13)9-6(4)12/h1-2,4H,3H2,(H,10,11)(H2,8,9,12,13).
What are the key properties of 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid?
3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid has a molecular weight of 184.15 g/mol, XLogP of -0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1,3-diazinan-5-yl)prop-2-enoic acid is sourced from PubChem (CID 78176268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).