methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate

C14H8N6O2 — CID 168609857

IUPACmethyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(NC(C#N)=C(C#N)C#N)cc12
InChIInChI=1S/C14H8N6O2/c1-22-14(21)13-10-4-9(2-3-11(10)19-20-13)18-12(7-17)8(5-15)6-16/h2-4,18H,1H3,(H,19,20)
InChIKeyKBNXOQIODBADOC-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.59
Rot. Bonds3

About methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate

methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate (PubChem CID 168609857) has the molecular formula C14H8N6O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate
PubChem CID168609857
Molecular FormulaC14H8N6O2
Molecular Weight292.26 g/mol
Exact Mass292.07
IUPAC Namemethyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(NC(C#N)=C(C#N)C#N)cc12
InChIInChI=1S/C14H8N6O2/c1-22-14(21)13-10-4-9(2-3-11(10)19-20-13)18-12(7-17)8(5-15)6-16/h2-4,18H,1H3,(H,19,20)
InChIKeyKBNXOQIODBADOC-UHFFFAOYSA-N
XLogP1.59
TPSA138.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate (CID 168609857) is methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2ccc(NC(C#N)=C(C#N)C#N)cc12.
What is the InChIKey of methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate?
The InChIKey is KBNXOQIODBADOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O2/c1-22-14(21)13-10-4-9(2-3-11(10)19-20-13)18-12(7-17)8(5-15)6-16/h2-4,18H,1H3,(H,19,20).
What are the key properties of methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate?
methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,2,2-tricyanoethenylamino)-1H-indazole-3-carboxylate is sourced from PubChem (CID 168609857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).