2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile

C8H2N2O4 — CID 176537706

IUPAC2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile
SMILESN#CC1=C(O)C(=O)C(=C=N)C(=O)C1=O
InChIInChI=1S/C8H2N2O4/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h9,13H
InChIKeyRZLNYCNGAJLHRM-UHFFFAOYSA-N
MW190.11 g/mol
LogP-0.78
Rot. Bonds

About 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile

2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile (PubChem CID 176537706) has the molecular formula C8H2N2O4 and a molecular weight of 190.11 g/mol. Its IUPAC name is 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile
PubChem CID176537706
Molecular FormulaC8H2N2O4
Molecular Weight190.11 g/mol
Exact Mass190.00
IUPAC Name2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile
SMILESN#CC1=C(O)C(=O)C(=C=N)C(=O)C1=O
InChIInChI=1S/C8H2N2O4/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h9,13H
InChIKeyRZLNYCNGAJLHRM-UHFFFAOYSA-N
XLogP-0.78
TPSA119.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.11
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
CID 137146961
2,4,5-tricyano-3-(iminomethylidene)cyclopenta-1,4-diene-1-diazonium
CID 129352913
2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 86210139
(1Z,3Z,5Z,7Z)-cycloocta-1,3,5,7-tetraene-1,2,3,4,5,6,7,8-octacarbonitrile
CID 122363126
4,5-diisocyano-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 59711136
acetonitrile;4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 175508595
3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157327321
3-oxoindene-1,2-dicarbonitrile
CID 154003103
4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate
CID 67762226
1-tert-butyl-4-hydroxy-2-oxopyridine-3-carbonitrile
CID 90395543
5-hydroxy-3-methoxy-7-oxo-8H-isoquinoline-6-carbonitrile;7-methoxy-4H-pyrano[4,3-c]pyridine-1,3-dione
CID 158655103
(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile
CID 10080538

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile?
The IUPAC name of 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile (CID 176537706) is 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile?
The canonical SMILES for 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile is N#CC1=C(O)C(=O)C(=C=N)C(=O)C1=O.
What is the InChIKey of 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile?
The InChIKey is RZLNYCNGAJLHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2N2O4/c9-1-3-5(11)7(13)4(2-10)8(14)6(3)12/h9,13H.
What are the key properties of 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile?
2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile has a molecular weight of 190.11 g/mol, XLogP of -0.78, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile is sourced from PubChem (CID 176537706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).