8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

C10H12ClN4O2+ — CID 78205854

IUPAC8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CC[N+]1=C(Cl)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H12ClN4O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h4,6H,1,5H2,2-3H3/q+1
InChIKeyQOPJBVTUBZUXOU-UHFFFAOYSA-N
MW255.69 g/mol
LogP0.08
Rot. Bonds2

About 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione

8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (PubChem CID 78205854) has the molecular formula C10H12ClN4O2+ and a molecular weight of 255.69 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
PubChem CID78205854
Molecular FormulaC10H12ClN4O2+
Molecular Weight255.69 g/mol
Exact Mass255.06
IUPAC Name8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
SMILESC=CC[N+]1=C(Cl)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C10H12ClN4O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h4,6H,1,5H2,2-3H3/q+1
InChIKeyQOPJBVTUBZUXOU-UHFFFAOYSA-N
XLogP0.08
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)butanamide
CID 133594333
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
1,3,7,8-tetramethyl-5H-purin-7-ium-2,6-dione
CID 71304102
1,3,7,9-tetramethyl-5H-purin-9-ium-2,6,8-trione
CID 71650852
8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73198848
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 73269129
7-(chloromethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73508231
7,8-diethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73683668
1,3-dimethyl-7-propyl-5H-purin-7-ium-2,6-dione
CID 73848486
1,3-dimethyl-8-piperazin-1-ium-1-ylidene-7-prop-2-enyl-5H-purine-2,6-dione
CID 73860470
1,3-dimethyl-7-propan-2-yl-5H-purin-7-ium-2,6-dione
CID 74543630

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione (CID 78205854) is 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is C=CC[N+]1=C(Cl)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
The InChIKey is QOPJBVTUBZUXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN4O2/c1-4-5-15-6-7(12-9(15)11)13(2)10(17)14(3)8(6)16/h4,6H,1,5H2,2-3H3/q+1.
What are the key properties of 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione?
8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione has a molecular weight of 255.69 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78205854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).