[5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium

C12H17N4O3+ — CID 71303899

IUPAC[5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium
SMILESCN1C(=[NH2+])/C(=N/C(=O)C2CCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C12H16N4O3/c1-15-9(13)8(11(18)16(2)12(15)19)14-10(17)7-5-3-4-6-7/h7,13H,3-6H2,1-2H3/p+1/b13-9?,14-8-
InChIKeyQRRKEITXNQFRAN-ILCNCMKQSA-O
MW265.29 g/mol
LogP-1.17
Rot. Bonds1

About [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium

[5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium (PubChem CID 71303899) has the molecular formula C12H17N4O3+ and a molecular weight of 265.29 g/mol. Its IUPAC name is [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium.

Molecular Properties

Compound Name[5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium
PubChem CID71303899
Molecular FormulaC12H17N4O3+
Molecular Weight265.29 g/mol
Exact Mass265.13
IUPAC Name[5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium
SMILESCN1C(=[NH2+])/C(=N/C(=O)C2CCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C12H16N4O3/c1-15-9(13)8(11(18)16(2)12(15)19)14-10(17)7-5-3-4-6-7/h7,13H,3-6H2,1-2H3/p+1/b13-9?,14-8-
InChIKeyQRRKEITXNQFRAN-ILCNCMKQSA-O
XLogP-1.17
TPSA95.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium?
The IUPAC name of [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium (CID 71303899) is [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium.
What is the SMILES notation for [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium?
The canonical SMILES for [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium is CN1C(=[NH2+])/C(=N/C(=O)C2CCCC2)C(=O)N(C)C1=O.
What is the InChIKey of [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium?
The InChIKey is QRRKEITXNQFRAN-ILCNCMKQSA-O. The full InChI is InChI=1S/C12H16N4O3/c1-15-9(13)8(11(18)16(2)12(15)19)14-10(17)7-5-3-4-6-7/h7,13H,3-6H2,1-2H3/p+1/b13-9?,14-8-.
What are the key properties of [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium?
[5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium has a molecular weight of 265.29 g/mol, XLogP of -1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopentanecarbonylimino)-1,3-dimethyl-2,6-dioxo-1,3-diazinan-4-ylidene]azanium is sourced from PubChem (CID 71303899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).