1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate

C16H22N4O3 — CID 14022851

IUPAC1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate
SMILESN#[N+]c1c([O-])n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C16H22N4O3/c17-18-13-14(21)19(11-7-3-1-4-8-11)16(23)20(15(13)22)12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeyNQYOXPXTHYGCNA-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.58
Rot. Bonds2

About 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate

1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate (PubChem CID 14022851) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate
PubChem CID14022851
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate
SMILESN#[N+]c1c([O-])n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
InChIInChI=1S/C16H22N4O3/c17-18-13-14(21)19(11-7-3-1-4-8-11)16(23)20(15(13)22)12-9-5-2-6-10-12/h11-12H,1-10H2
InChIKeyNQYOXPXTHYGCNA-UHFFFAOYSA-N
XLogP2.58
TPSA95.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate (CID 14022851) is 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate is N#[N+]c1c([O-])n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O.
What is the InChIKey of 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate?
The InChIKey is NQYOXPXTHYGCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c17-18-13-14(21)19(11-7-3-1-4-8-11)16(23)20(15(13)22)12-9-5-2-6-10-12/h11-12H,1-10H2.
What are the key properties of 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate?
1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate has a molecular weight of 318.38 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dicyclohexyl-5-diazonio-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 14022851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).