methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate

C17H12IN5O2 — CID 87890400

IUPACmethyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIInChI=1S/C17H12IN5O2/c1-25-17(24)14(8-19)22-21-13-5-2-11(3-6-13)15-10-23-9-12(18)4-7-16(23)20-15/h2-7,9-10,21H,1H3
InChIKeyMHXPBPZOSFAABO-UHFFFAOYSA-N
MW445.22 g/mol
LogP3.07
Rot. Bonds4

About methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate

methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate (PubChem CID 87890400) has the molecular formula C17H12IN5O2 and a molecular weight of 445.22 g/mol. Its IUPAC name is methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate
PubChem CID87890400
Molecular FormulaC17H12IN5O2
Molecular Weight445.22 g/mol
Exact Mass445.00
IUPAC Namemethyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate
SMILESCOC(=O)C(C#N)=NNc1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIInChI=1S/C17H12IN5O2/c1-25-17(24)14(8-19)22-21-13-5-2-11(3-6-13)15-10-23-9-12(18)4-7-16(23)20-15/h2-7,9-10,21H,1H3
InChIKeyMHXPBPZOSFAABO-UHFFFAOYSA-N
XLogP3.07
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide
CID 986158
[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazine
CID 23106734
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
2-(4-tert-butylphenyl)-6-iodoimidazo[1,2-a]pyridine
CID 10571546
4-(6-iodoimidazo[1,2-a]pyridin-2-yl)-2-methoxyphenol
CID 68719321
N-[4-(6-methylimidazo[1,2-a]pyridin-2-yl)phenyl]acetamide
CID 852462
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
methyl (2E)-2-cyano-2-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hydrazinylidene]acetate
CID 6374240
6-iodo-2-pyridin-3-ylimidazo[1,2-a]pyridine
CID 169323354
(1Z)-2-(4-methoxyphenyl)-N-(4-methylanilino)-2-oxoethanimidoyl cyanide
CID 6293273

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate?
The IUPAC name of methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate (CID 87890400) is methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate.
What is the SMILES notation for methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate?
The canonical SMILES for methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate is COC(=O)C(C#N)=NNc1ccc(-c2cn3cc(I)ccc3n2)cc1.
What is the InChIKey of methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate?
The InChIKey is MHXPBPZOSFAABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12IN5O2/c1-25-17(24)14(8-19)22-21-13-5-2-11(3-6-13)15-10-23-9-12(18)4-7-16(23)20-15/h2-7,9-10,21H,1H3.
What are the key properties of methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate?
methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate has a molecular weight of 445.22 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[[4-(6-iodoimidazo[1,2-a]pyridin-2-yl)phenyl]hydrazinylidene]acetate is sourced from PubChem (CID 87890400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).