3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile

C10H11N7O2 — CID 43840223

IUPAC3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
SMILESCn1c(=O)[nH]c(=O)c2c1nc(/C=N/N)n2CCC#N
InChIInChI=1S/C10H11N7O2/c1-16-8-7(9(18)15-10(16)19)17(4-2-3-11)6(14-8)5-13-12/h5H,2,4,12H2,1H3,(H,15,18,19)/b13-5+
InChIKeyNZUQPFLWEFJWBN-WLRTZDKTSA-N
MW261.25 g/mol
LogP-1.37
Rot. Bonds3

About 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile

3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile (PubChem CID 43840223) has the molecular formula C10H11N7O2 and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
PubChem CID43840223
Molecular FormulaC10H11N7O2
Molecular Weight261.25 g/mol
Exact Mass261.10
IUPAC Name3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
SMILESCn1c(=O)[nH]c(=O)c2c1nc(/C=N/N)n2CCC#N
InChIInChI=1S/C10H11N7O2/c1-16-8-7(9(18)15-10(16)19)17(4-2-3-11)6(14-8)5-13-12/h5H,2,4,12H2,1H3,(H,15,18,19)/b13-5+
InChIKeyNZUQPFLWEFJWBN-WLRTZDKTSA-N
XLogP-1.37
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[8-(4-ethylpiperazin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 91901153
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070
3-[8-[(benzylamino)methyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 43840193
3-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)prop-2-enal
CID 169459954
8-amino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 787610
8-amino-3-methyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 66485145
8-amino-7-ethyl-3-methylpurine-2,6-dione;ethenamine;molecular hydrogen
CID 143283838
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
4-(7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)but-3-enal
CID 170482856
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
8-[(dipropylamino)methyl]-7-ethyl-3-methylpurine-2,6-dione
CID 7137080
8-hydrazinyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823143

Frequently Asked Questions

What is the IUPAC name of 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The IUPAC name of 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile (CID 43840223) is 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile.
What is the SMILES notation for 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The canonical SMILES for 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile is Cn1c(=O)[nH]c(=O)c2c1nc(/C=N/N)n2CCC#N.
What is the InChIKey of 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
The InChIKey is NZUQPFLWEFJWBN-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H11N7O2/c1-16-8-7(9(18)15-10(16)19)17(4-2-3-11)6(14-8)5-13-12/h5H,2,4,12H2,1H3,(H,15,18,19)/b13-5+.
What are the key properties of 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile?
3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile has a molecular weight of 261.25 g/mol, XLogP of -1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(E)-hydrazinylidenemethyl]-3-methyl-2,6-dioxopurin-7-yl]propanenitrile is sourced from PubChem (CID 43840223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).