ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one

C16H8N4O3 — CID 18475292

IUPACethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)ccc12.N#CC(C#N)=C(C#N)C#N
InChIInChI=1S/C10H8O3.C6N4/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;7-1-5(2-8)6(3-9)4-10/h2-5,11H,1H3;
InChIKeySORBXTICKCTUNG-UHFFFAOYSA-N
MW304.27 g/mol
LogP2.18
Rot. Bonds

About ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one

ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one (PubChem CID 18475292) has the molecular formula C16H8N4O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Nameethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
PubChem CID18475292
Molecular FormulaC16H8N4O3
Molecular Weight304.27 g/mol
Exact Mass304.06
IUPAC Nameethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(O)ccc12.N#CC(C#N)=C(C#N)C#N
InChIInChI=1S/C10H8O3.C6N4/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;7-1-5(2-8)6(3-9)4-10/h2-5,11H,1H3;
InChIKeySORBXTICKCTUNG-UHFFFAOYSA-N
XLogP2.18
TPSA145.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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7-ethyl-4-methylchromen-2-one
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Frequently Asked Questions

What is the IUPAC name of ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one?
The IUPAC name of ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one (CID 18475292) is ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one is Cc1cc(=O)oc2cc(O)ccc12.N#CC(C#N)=C(C#N)C#N.
What is the InChIKey of ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one?
The InChIKey is SORBXTICKCTUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3.C6N4/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9;7-1-5(2-8)6(3-9)4-10/h2-5,11H,1H3;.
What are the key properties of ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one?
ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one has a molecular weight of 304.27 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethene-1,1,2,2-tetracarbonitrile;7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 18475292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).