8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one

C9H11Cl2N7O — CID 135573453

IUPAC8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one
SMILESO=C1NC=NC2=NC(/N=N/N(CCCl)CCCl)=NC12
InChIInChI=1S/C9H11Cl2N7O/c10-1-3-18(4-2-11)17-16-9-14-6-7(15-9)12-5-13-8(6)19/h5-6H,1-4H2,(H,12,13,14,15,19)/b17-16+
InChIKeyVVGHVLMVVGVDNF-WUKNDPDISA-N
MW304.14 g/mol
LogP0.43
Rot. Bonds5

About 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one

8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one (PubChem CID 135573453) has the molecular formula C9H11Cl2N7O and a molecular weight of 304.14 g/mol. Its IUPAC name is 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one
PubChem CID135573453
Molecular FormulaC9H11Cl2N7O
Molecular Weight304.14 g/mol
Exact Mass303.04
IUPAC Name8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one
SMILESO=C1NC=NC2=NC(/N=N/N(CCCl)CCCl)=NC12
InChIInChI=1S/C9H11Cl2N7O/c10-1-3-18(4-2-11)17-16-9-14-6-7(15-9)12-5-13-8(6)19/h5-6H,1-4H2,(H,12,13,14,15,19)/b17-16+
InChIKeyVVGHVLMVVGVDNF-WUKNDPDISA-N
XLogP0.43
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.43
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)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one?
The IUPAC name of 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one (CID 135573453) is 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one.
What is the SMILES notation for 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one?
The canonical SMILES for 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one is O=C1NC=NC2=NC(/N=N/N(CCCl)CCCl)=NC12.
What is the InChIKey of 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one?
The InChIKey is VVGHVLMVVGVDNF-WUKNDPDISA-N. The full InChI is InChI=1S/C9H11Cl2N7O/c10-1-3-18(4-2-11)17-16-9-14-6-7(15-9)12-5-13-8(6)19/h5-6H,1-4H2,(H,12,13,14,15,19)/b17-16+.
What are the key properties of 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one?
8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one has a molecular weight of 304.14 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one is sourced from PubChem (CID 135573453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).