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

C9H12Cl2N8O — CID 135573636

IUPAC2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one
SMILESNC1=NC2=NC(/N=N/N(CCCl)CCCl)=NC2C(=O)N1
InChIInChI=1S/C9H12Cl2N8O/c10-1-3-19(4-2-11)18-17-9-13-5-6(15-9)14-8(12)16-7(5)20/h5H,1-4H2,(H3,12,13,14,15,16,20)/b18-17+
InChIKeyLCMRRCPFDREITE-ISLYRVAYSA-N
MW319.16 g/mol
LogP-0.29
Rot. Bonds5

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

2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one (PubChem CID 135573636) has the molecular formula C9H12Cl2N8O and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one
PubChem CID135573636
Molecular FormulaC9H12Cl2N8O
Molecular Weight319.16 g/mol
Exact Mass318.05
IUPAC Name2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one
SMILESNC1=NC2=NC(/N=N/N(CCCl)CCCl)=NC2C(=O)N1
InChIInChI=1S/C9H12Cl2N8O/c10-1-3-19(4-2-11)18-17-9-13-5-6(15-9)14-8(12)16-7(5)20/h5H,1-4H2,(H3,12,13,14,15,16,20)/b18-17+
InChIKeyLCMRRCPFDREITE-ISLYRVAYSA-N
XLogP-0.29
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one?
The IUPAC name of 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one (CID 135573636) is 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one.
What is the SMILES notation for 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one?
The canonical SMILES for 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one is NC1=NC2=NC(/N=N/N(CCCl)CCCl)=NC2C(=O)N1.
What is the InChIKey of 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one?
The InChIKey is LCMRRCPFDREITE-ISLYRVAYSA-N. The full InChI is InChI=1S/C9H12Cl2N8O/c10-1-3-19(4-2-11)18-17-9-13-5-6(15-9)14-8(12)16-7(5)20/h5H,1-4H2,(H3,12,13,14,15,16,20)/b18-17+.
What are the key properties of 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one?
2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one has a molecular weight of 319.16 g/mol, XLogP of -0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(E)-bis(2-chloroethyl)aminodiazenyl]-1,5-dihydropurin-6-one is sourced from PubChem (CID 135573636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).