8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione

C9H9ClN4O2 — CID 169478060

IUPAC8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C=CCCl)nc21
InChIInChI=1S/C9H9ClN4O2/c1-14-7-6(8(15)13-9(14)16)11-5(12-7)3-2-4-10/h2-3H,4H2,1H3,(H,11,12)(H,13,15,16)
InChIKeyQWXOSTNDVZRDMO-UHFFFAOYSA-N
MW240.65 g/mol
LogP0.20
Rot. Bonds2

About 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione

8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 169478060) has the molecular formula C9H9ClN4O2 and a molecular weight of 240.65 g/mol. Its IUPAC name is 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
PubChem CID169478060
Molecular FormulaC9H9ClN4O2
Molecular Weight240.65 g/mol
Exact Mass240.04
IUPAC Name8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(C=CCCl)nc21
InChIInChI=1S/C9H9ClN4O2/c1-14-7-6(8(15)13-9(14)16)11-5(12-7)3-2-4-10/h2-3H,4H2,1H3,(H,11,12)(H,13,15,16)
InChIKeyQWXOSTNDVZRDMO-UHFFFAOYSA-N
XLogP0.20
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(4-bromobut-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 170498215
S-[4-(3-methyl-2,6-dioxo-7H-purin-8-yl)but-3-enyl] ethanethioate
CID 170480902
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
CID 130009999
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
S-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805396
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione
CID 169487336
3-methyl-8-piperidin-4-yl-7H-purine-2,6-dione
CID 82463934
3-methyl-8-morpholin-4-yl-7H-purine-2,6-dione
CID 840608

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione (CID 169478060) is 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2[nH]c(C=CCCl)nc21.
What is the InChIKey of 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is QWXOSTNDVZRDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O2/c1-14-7-6(8(15)13-9(14)16)11-5(12-7)3-2-4-10/h2-3H,4H2,1H3,(H,11,12)(H,13,15,16).
What are the key properties of 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione?
8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 240.65 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 169478060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).