9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine

C12H11ClN4 — CID 46906544

IUPAC9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine
SMILESClc1ncnc2c1ncn2[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H11ClN4/c13-11-10-12(15-5-14-11)17(6-16-10)9-4-7-1-2-8(9)3-7/h1-2,5-9H,3-4H2/t7-,8+,9+/m1/s1
InChIKeyNEGLPABBXCHFHQ-VGMNWLOBSA-N
MW246.70 g/mol
LogP2.62
Rot. Bonds1

About 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine

9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine (PubChem CID 46906544) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine.

Molecular Properties

Compound Name9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine
PubChem CID46906544
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine
SMILESClc1ncnc2c1ncn2[C@H]1C[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C12H11ClN4/c13-11-10-12(15-5-14-11)17(6-16-10)9-4-7-1-2-8(9)3-7/h1-2,5-9H,3-4H2/t7-,8+,9+/m1/s1
InChIKeyNEGLPABBXCHFHQ-VGMNWLOBSA-N
XLogP2.62
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine?
The IUPAC name of 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine (CID 46906544) is 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine.
What is the SMILES notation for 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine?
The canonical SMILES for 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine is Clc1ncnc2c1ncn2[C@H]1C[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine?
The InChIKey is NEGLPABBXCHFHQ-VGMNWLOBSA-N. The full InChI is InChI=1S/C12H11ClN4/c13-11-10-12(15-5-14-11)17(6-16-10)9-4-7-1-2-8(9)3-7/h1-2,5-9H,3-4H2/t7-,8+,9+/m1/s1.
What are the key properties of 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine?
9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine has a molecular weight of 246.70 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-6-chloropurine is sourced from PubChem (CID 46906544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).