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

C9H12ClN7O — CID 135573455

IUPAC8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCCN(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1
InChIInChI=1S/C9H12ClN7O/c1-2-17(4-3-10)16-15-9-13-6-7(14-9)11-5-12-8(6)18/h5-6H,2-4H2,1H3,(H,11,12,13,14,18)/b16-15+
InChIKeyCSIVLOCDILIKNW-FOCLMDBBSA-N
MW269.70 g/mol
LogP0.21
Rot. Bonds4

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

8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one (PubChem CID 135573455) has the molecular formula C9H12ClN7O and a molecular weight of 269.70 g/mol. Its IUPAC name is 8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one
PubChem CID135573455
Molecular FormulaC9H12ClN7O
Molecular Weight269.70 g/mol
Exact Mass269.08
IUPAC Name8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one
SMILESCCN(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1
InChIInChI=1S/C9H12ClN7O/c1-2-17(4-3-10)16-15-9-13-6-7(14-9)11-5-12-8(6)18/h5-6H,2-4H2,1H3,(H,11,12,13,14,18)/b16-15+
InChIKeyCSIVLOCDILIKNW-FOCLMDBBSA-N
XLogP0.21
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 50.21
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(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The IUPAC name of 8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one (CID 135573455) is 8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one.
What is the SMILES notation for 8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The canonical SMILES for 8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one is CCN(CCCl)/N=N/C1=NC2C(=O)NC=NC2=N1.
What is the InChIKey of 8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one?
The InChIKey is CSIVLOCDILIKNW-FOCLMDBBSA-N. The full InChI is InChI=1S/C9H12ClN7O/c1-2-17(4-3-10)16-15-9-13-6-7(14-9)11-5-12-8(6)18/h5-6H,2-4H2,1H3,(H,11,12,13,14,18)/b16-15+.
What are the key properties of 8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one?
8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one has a molecular weight of 269.70 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-[2-chloroethyl(ethyl)amino]diazenyl]-1,5-dihydropurin-6-one is sourced from PubChem (CID 135573455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).