8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one

C8H10ClN7O — CID 135573454

IUPAC8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCN(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1
InChIInChI=1S/C8H10ClN7O/c1-16(3-2-9)15-14-8-12-5-6(13-8)10-4-11-7(5)17/h4-5H,2-3H2,1H3,(H,10,11,12,13,17)/b15-14+
InChIKeyCKVJKZMUTMCBLD-CCEZHUSRSA-N
MW255.67 g/mol
LogP-0.18
Rot. Bonds3

About 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one

8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one (PubChem CID 135573454) has the molecular formula C8H10ClN7O and a molecular weight of 255.67 g/mol. Its IUPAC name is 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one
PubChem CID135573454
Molecular FormulaC8H10ClN7O
Molecular Weight255.67 g/mol
Exact Mass255.06
IUPAC Name8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCN(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1
InChIInChI=1S/C8H10ClN7O/c1-16(3-2-9)15-14-8-12-5-6(13-8)10-4-11-7(5)17/h4-5H,2-3H2,1H3,(H,10,11,12,13,17)/b15-14+
InChIKeyCKVJKZMUTMCBLD-CCEZHUSRSA-N
XLogP-0.18
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The IUPAC name of 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one (CID 135573454) is 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one.
What is the SMILES notation for 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The canonical SMILES for 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one is CN(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1.
What is the InChIKey of 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The InChIKey is CKVJKZMUTMCBLD-CCEZHUSRSA-N. The full InChI is InChI=1S/C8H10ClN7O/c1-16(3-2-9)15-14-8-12-5-6(13-8)10-4-11-7(5)17/h4-5H,2-3H2,1H3,(H,10,11,12,13,17)/b15-14+.
What are the key properties of 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one?
8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one has a molecular weight of 255.67 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-[2-chloroethyl(methyl)amino]diazenyl]-1,5-dihydropurin-6-one is sourced from PubChem (CID 135573454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).