methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate

C14H11N5O2 — CID 168544733

IUPACmethyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c2ccc(NC=C(C#N)C#N)cc12
InChIInChI=1S/C14H11N5O2/c1-19-12-4-3-10(17-8-9(6-15)7-16)5-11(12)13(18-19)14(20)21-2/h3-5,8,17H,1-2H3
InChIKeyCBSKIJFKBDDEKF-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.70
Rot. Bonds3

About methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate

methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate (PubChem CID 168544733) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate
PubChem CID168544733
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Namemethyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c2ccc(NC=C(C#N)C#N)cc12
InChIInChI=1S/C14H11N5O2/c1-19-12-4-3-10(17-8-9(6-15)7-16)5-11(12)13(18-19)14(20)21-2/h3-5,8,17H,1-2H3
InChIKeyCBSKIJFKBDDEKF-UHFFFAOYSA-N
XLogP1.70
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
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-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate?
The IUPAC name of methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate (CID 168544733) is methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate?
The canonical SMILES for methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate is COC(=O)c1nn(C)c2ccc(NC=C(C#N)C#N)cc12.
What is the InChIKey of methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate?
The InChIKey is CBSKIJFKBDDEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c1-19-12-4-3-10(17-8-9(6-15)7-16)5-11(12)13(18-19)14(20)21-2/h3-5,8,17H,1-2H3.
What are the key properties of methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate?
methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate has a molecular weight of 281.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dicyanoethenylamino)-1-methylindazole-3-carboxylate is sourced from PubChem (CID 168544733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).