methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C17H21N3O2 — CID 6900635

IUPACmethyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1
InChIInChI=1S/C17H21N3O2/c1-12-10-15(11-18-19(3)4)13(2)20(12)16-8-6-14(7-9-16)17(21)22-5/h6-11H,1-5H3/b18-11+
InChIKeyUPBGXLAPLWMEOW-WOJGMQOQSA-N
MW299.37 g/mol
LogP2.78
Rot. Bonds4

About methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 6900635) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID6900635
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1
InChIInChI=1S/C17H21N3O2/c1-12-10-15(11-18-19(3)4)13(2)20(12)16-8-6-14(7-9-16)17(21)22-5/h6-11H,1-5H3/b18-11+
InChIKeyUPBGXLAPLWMEOW-WOJGMQOQSA-N
XLogP2.78
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
2,5-Dimethyl-1-(4-ethoxycarbonylphenyl)pyrrole
CID 702059
4-(1H-Pyrrol-1-yl)benzoic acid
CID 2737256
ethyl 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoate
CID 2741137
Methyl 4-[[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]amino]benzoate
CID 3248930
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid
CID 776845
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
methyl 4-(3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 727631
Ethyl 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 601797
4-[2-(2,2-Dicyanoethenyl)pyrrol-1-yl]benzoic acid
CID 1090479
Tcmdc-123821
CID 279858
methyl 4-(2-methyl-5-phenyl-1H-pyrrol-1-yl)benzoate
CID 738399

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 6900635) is methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=N/N(C)C)c2C)cc1.
What is the InChIKey of methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is UPBGXLAPLWMEOW-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-10-15(11-18-19(3)4)13(2)20(12)16-8-6-14(7-9-16)17(21)22-5/h6-11H,1-5H3/b18-11+.
What are the key properties of methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 299.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 6900635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).