(2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide

C8H6N6O — CID 13486102

IUPAC(2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide
SMILESN#C/C(C(N)=O)=C1/NC=Nc2nc[nH]c21
InChIInChI=1S/C8H6N6O/c9-1-4(7(10)15)5-6-8(13-2-11-5)14-3-12-6/h2-3H,(H2,10,15)(H,11,13)(H,12,14)/b5-4-
InChIKeyDKVUQZWCOIZJIT-PLNGDYQASA-N
MW202.18 g/mol
LogP-0.61
Rot. Bonds1

About (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide

(2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide (PubChem CID 13486102) has the molecular formula C8H6N6O and a molecular weight of 202.18 g/mol. Its IUPAC name is (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide
PubChem CID13486102
Molecular FormulaC8H6N6O
Molecular Weight202.18 g/mol
Exact Mass202.06
IUPAC Name(2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide
SMILESN#C/C(C(N)=O)=C1/NC=Nc2nc[nH]c21
InChIInChI=1S/C8H6N6O/c9-1-4(7(10)15)5-6-8(13-2-11-5)14-3-12-6/h2-3H,(H2,10,15)(H,11,13)(H,12,14)/b5-4-
InChIKeyDKVUQZWCOIZJIT-PLNGDYQASA-N
XLogP-0.61
TPSA119.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide?
The IUPAC name of (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide (CID 13486102) is (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide is N#C/C(C(N)=O)=C1/NC=Nc2nc[nH]c21.
What is the InChIKey of (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide?
The InChIKey is DKVUQZWCOIZJIT-PLNGDYQASA-N. The full InChI is InChI=1S/C8H6N6O/c9-1-4(7(10)15)5-6-8(13-2-11-5)14-3-12-6/h2-3H,(H2,10,15)(H,11,13)(H,12,14)/b5-4-.
What are the key properties of (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide?
(2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide has a molecular weight of 202.18 g/mol, XLogP of -0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-(1,7-dihydropurin-6-ylidene)acetamide is sourced from PubChem (CID 13486102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).