2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile

C7H3NO5 — CID 137146961

IUPAC2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
SMILESN#CC1=C(O)C(=O)C(O)=C(O)C1=O
InChIInChI=1S/C7H3NO5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h9,12-13H
InChIKeyAKOWMVQTORCNSE-UHFFFAOYSA-N
MW181.10 g/mol
LogP-0.20
Rot. Bonds

About 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile

2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile (PubChem CID 137146961) has the molecular formula C7H3NO5 and a molecular weight of 181.10 g/mol. Its IUPAC name is 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile.

Molecular Properties

Compound Name2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
PubChem CID137146961
Molecular FormulaC7H3NO5
Molecular Weight181.10 g/mol
Exact Mass181.00
IUPAC Name2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
SMILESN#CC1=C(O)C(=O)C(O)=C(O)C1=O
InChIInChI=1S/C7H3NO5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h9,12-13H
InChIKeyAKOWMVQTORCNSE-UHFFFAOYSA-N
XLogP-0.20
TPSA118.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-(iminomethylidene)-3,5,6-trioxocyclohexene-1-carbonitrile
CID 176537706
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-oxoindene-1,2-dicarbonitrile
CID 154003103
4,5-dihydroxycyclopent-4-ene-1,2,3-trione;trihydrate
CID 67762226
3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157327321
(4Z)-4-ethylidene-2-methyl-5-oxocyclopentene-1-carbonitrile
CID 10080538
4-ethyl-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile
CID 166881181
2,5-dibromo-4-isocyano-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile
CID 160836540
4,5-dimethyl-2-oxopyrrole-3-carbonitrile
CID 90434042

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The IUPAC name of 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile (CID 137146961) is 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile.
What is the SMILES notation for 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The canonical SMILES for 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile is N#CC1=C(O)C(=O)C(O)=C(O)C1=O.
What is the InChIKey of 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
The InChIKey is AKOWMVQTORCNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3NO5/c8-1-2-3(9)5(11)7(13)6(12)4(2)10/h9,12-13H.
What are the key properties of 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile?
2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile has a molecular weight of 181.10 g/mol, XLogP of -0.20, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihydroxy-3,6-dioxocyclohexa-1,4-diene-1-carbonitrile is sourced from PubChem (CID 137146961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).