4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile

C16H16N2O — CID 142849831

IUPAC4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile
SMILESC=C(OCC)c1[nH]cc(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C16H16N2O/c1-4-19-12(3)16-11(2)15(10-18-16)14-7-5-13(9-17)6-8-14/h5-8,10,18H,3-4H2,1-2H3
InChIKeyOYVWKLLCYCCSJN-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.87
Rot. Bonds4

About 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile

4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile (PubChem CID 142849831) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile
PubChem CID142849831
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile
SMILESC=C(OCC)c1[nH]cc(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C16H16N2O/c1-4-19-12(3)16-11(2)15(10-18-16)14-7-5-13(9-17)6-8-14/h5-8,10,18H,3-4H2,1-2H3
InChIKeyOYVWKLLCYCCSJN-UHFFFAOYSA-N
XLogP3.87
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-cyanophenyl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxylate
CID 126601198
ethanol;4-[2,3,4,5,6-pentakis(4-cyanophenyl)phenyl]benzonitrile
CID 139144298
methyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 23030189
tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 59765522
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
4-(5-methyl-1H-pyrrol-3-yl)benzonitrile
CID 59765545
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl 4-(4-cyanobenzoyl)benzoate
CID 11471481
ethyl 2-[1-[[2-(4-cyanophenyl)phenyl]sulfonylmethyl]cyclopropyl]acetate
CID 130328171
ethyl 5-(4-fluorophenyl)-4-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 90717630

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile (CID 142849831) is 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile is C=C(OCC)c1[nH]cc(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile?
The InChIKey is OYVWKLLCYCCSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-4-19-12(3)16-11(2)15(10-18-16)14-7-5-13(9-17)6-8-14/h5-8,10,18H,3-4H2,1-2H3.
What are the key properties of 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile?
4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-ethoxyethenyl)-4-methyl-1H-pyrrol-3-yl]benzonitrile is sourced from PubChem (CID 142849831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).