2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile

C12H14N5O2+ — CID 75609030

IUPAC2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile
SMILESC=CC[N+]1=C(C)N=C2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C12H14N5O2/c1-4-6-16-8(2)14-10-9(16)11(18)17(7-5-13)12(19)15(10)3/h4,9H,1,6-7H2,2-3H3/q+1
InChIKeyWFWFAOQVARNUIP-UHFFFAOYSA-N
MW260.28 g/mol
LogP-0.20
Rot. Bonds3

About 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile

2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile (PubChem CID 75609030) has the molecular formula C12H14N5O2+ and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile
PubChem CID75609030
Molecular FormulaC12H14N5O2+
Molecular Weight260.28 g/mol
Exact Mass260.11
IUPAC Name2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile
SMILESC=CC[N+]1=C(C)N=C2C1C(=O)N(CC#N)C(=O)N2C
InChIInChI=1S/C12H14N5O2/c1-4-6-16-8(2)14-10-9(16)11(18)17(7-5-13)12(19)15(10)3/h4,9H,1,6-7H2,2-3H3/q+1
InChIKeyWFWFAOQVARNUIP-UHFFFAOYSA-N
XLogP-0.20
TPSA79.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
7,8-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
2-(1,3,8-trimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetonitrile
CID 74204067
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 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile?
The IUPAC name of 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile (CID 75609030) is 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile?
The canonical SMILES for 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile is C=CC[N+]1=C(C)N=C2C1C(=O)N(CC#N)C(=O)N2C.
What is the InChIKey of 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile?
The InChIKey is WFWFAOQVARNUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N5O2/c1-4-6-16-8(2)14-10-9(16)11(18)17(7-5-13)12(19)15(10)3/h4,9H,1,6-7H2,2-3H3/q+1.
What are the key properties of 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile?
2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile has a molecular weight of 260.28 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-dimethyl-2,6-dioxo-7-prop-2-enyl-5H-purin-7-ium-1-yl)acetonitrile is sourced from PubChem (CID 75609030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).