5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione

C11H10N2O5 — CID 163435231

IUPAC5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=CC2C=C(O)C(O)=CC2)C(=O)N1
InChIInChI=1S/C11H10N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h2-5,14-15H,1H2,(H2,12,13,16,17,18)
InChIKeyATXWPLZTPCVZLS-UHFFFAOYSA-N
MW250.21 g/mol
LogP0.18
Rot. Bonds1

About 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione

5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 163435231) has the molecular formula C11H10N2O5 and a molecular weight of 250.21 g/mol. Its IUPAC name is 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID163435231
Molecular FormulaC11H10N2O5
Molecular Weight250.21 g/mol
Exact Mass250.06
IUPAC Name5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=CC2C=C(O)C(O)=CC2)C(=O)N1
InChIInChI=1S/C11H10N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h2-5,14-15H,1H2,(H2,12,13,16,17,18)
InChIKeyATXWPLZTPCVZLS-UHFFFAOYSA-N
XLogP0.18
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

5-(cyclohex-3-en-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2803013
5-[(4-fluorocyclohexyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 140667915
5-(6-azabicyclo[3.2.2]nona-1(8),5(9)-dien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 144530702
5-[[7-[1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4667198
5-[[(1R)-7-[(8S)-1,6-dihydroxy-3-methyl-7-oxo-5-propan-2-yl-8-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-8H-naphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-yl-1H-naphthalen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 99648107
5-(oxiran-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 89153761
5-(piperidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
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CID 2749374
5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 90958523
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854111
5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 20627405

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 163435231) is 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=CC2C=C(O)C(O)=CC2)C(=O)N1.
What is the InChIKey of 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ATXWPLZTPCVZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h2-5,14-15H,1H2,(H2,12,13,16,17,18).
What are the key properties of 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 250.21 g/mol, XLogP of 0.18, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxycyclohexa-2,4-dien-1-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 163435231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).