9-prop-2-enylpurine-2-carbonitrile

C9H7N5 — CID 73442198

IUPAC9-prop-2-enylpurine-2-carbonitrile
SMILESC=CCn1cnc2cnc(C#N)nc21
InChIInChI=1S/C9H7N5/c1-2-3-14-6-12-7-5-11-8(4-10)13-9(7)14/h2,5-6H,1,3H2
InChIKeyBQBJOYKSRRTDFF-UHFFFAOYSA-N
MW185.19 g/mol
LogP0.88
Rot. Bonds2

About 9-prop-2-enylpurine-2-carbonitrile

9-prop-2-enylpurine-2-carbonitrile (PubChem CID 73442198) has the molecular formula C9H7N5 and a molecular weight of 185.19 g/mol. Its IUPAC name is 9-prop-2-enylpurine-2-carbonitrile.

Molecular Properties

Compound Name9-prop-2-enylpurine-2-carbonitrile
PubChem CID73442198
Molecular FormulaC9H7N5
Molecular Weight185.19 g/mol
Exact Mass185.07
IUPAC Name9-prop-2-enylpurine-2-carbonitrile
SMILESC=CCn1cnc2cnc(C#N)nc21
InChIInChI=1S/C9H7N5/c1-2-3-14-6-12-7-5-11-8(4-10)13-9(7)14/h2,5-6H,1,3H2
InChIKeyBQBJOYKSRRTDFF-UHFFFAOYSA-N
XLogP0.88
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.19
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-prop-2-enylpurine-2-carbonitrile?
The IUPAC name of 9-prop-2-enylpurine-2-carbonitrile (CID 73442198) is 9-prop-2-enylpurine-2-carbonitrile.
What is the SMILES notation for 9-prop-2-enylpurine-2-carbonitrile?
The canonical SMILES for 9-prop-2-enylpurine-2-carbonitrile is C=CCn1cnc2cnc(C#N)nc21.
What is the InChIKey of 9-prop-2-enylpurine-2-carbonitrile?
The InChIKey is BQBJOYKSRRTDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5/c1-2-3-14-6-12-7-5-11-8(4-10)13-9(7)14/h2,5-6H,1,3H2.
What are the key properties of 9-prop-2-enylpurine-2-carbonitrile?
9-prop-2-enylpurine-2-carbonitrile has a molecular weight of 185.19 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-prop-2-enylpurine-2-carbonitrile is sourced from PubChem (CID 73442198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).