methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate

C21H17N4O2+ — CID 6969713

IUPACmethyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)cc1
InChIInChI=1S/C21H16N4O2/c1-11-15(8-13-4-6-14(7-5-13)21(26)27-3)18-12(2)17(10-23)20(24)25-19(18)16(11)9-22/h4-8H,1-3H3,(H2,24,25)/p+1
InChIKeyGSNSXRJLZYJKFL-UHFFFAOYSA-O
MW357.39 g/mol
LogP2.90
Rot. Bonds2

About methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate

methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate (PubChem CID 6969713) has the molecular formula C21H17N4O2+ and a molecular weight of 357.39 g/mol. Its IUPAC name is methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate
PubChem CID6969713
Molecular FormulaC21H17N4O2+
Molecular Weight357.39 g/mol
Exact Mass357.13
IUPAC Namemethyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)cc1
InChIInChI=1S/C21H16N4O2/c1-11-15(8-13-4-6-14(7-5-13)21(26)27-3)18-12(2)17(10-23)20(24)25-19(18)16(11)9-22/h4-8H,1-3H3,(H2,24,25)/p+1
InChIKeyGSNSXRJLZYJKFL-UHFFFAOYSA-O
XLogP2.90
TPSA114.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

Analyze methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-[(4-methoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 4122061
4-[[4-[(E)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 2018822
2-amino-4,6-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]cyclopenta[b]pyridin-1-ium-3,7-dicarbonitrile
CID 6959063
methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
CID 11428974
methyl 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 1082925
methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 3153444
ethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3747173
2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 990166
methyl 4-[2-amino-6-(4-chlorophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3315540
methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 23827804
methyl 4-[(4-methoxycarbonylphenyl)methylidene]-2-methyl-5-oxo-1H-pyrrole-3-carboxylate
CID 694644
methyl 4-[2-amino-6-(4-bromophenyl)-3-cyano-5-methyl-4-pyridinyl]benzoate
CID 3345016

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate (CID 6969713) is methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate is COC(=O)c1ccc(C=C2C(C)=C(C#N)c3[nH+]c(N)c(C#N)c(C)c32)cc1.
What is the InChIKey of methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate?
The InChIKey is GSNSXRJLZYJKFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N4O2/c1-11-15(8-13-4-6-14(7-5-13)21(26)27-3)18-12(2)17(10-23)20(24)25-19(18)16(11)9-22/h4-8H,1-3H3,(H2,24,25)/p+1.
What are the key properties of methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate?
methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate has a molecular weight of 357.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-1-ium-5-ylidene)methyl]benzoate is sourced from PubChem (CID 6969713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).