5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile

C17H18N2 — CID 145493977

IUPAC5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile
SMILESC=C(CCC)c1ccc(-n2cc(C#N)cc2C)cc1
InChIInChI=1S/C17H18N2/c1-4-5-13(2)16-6-8-17(9-7-16)19-12-15(11-18)10-14(19)3/h6-10,12H,2,4-5H2,1,3H3
InChIKeyHNJYTUCLZRVMGT-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.47
Rot. Bonds4

About 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile

5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile (PubChem CID 145493977) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile
PubChem CID145493977
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile
SMILESC=C(CCC)c1ccc(-n2cc(C#N)cc2C)cc1
InChIInChI=1S/C17H18N2/c1-4-5-13(2)16-6-8-17(9-7-16)19-12-15(11-18)10-14(19)3/h6-10,12H,2,4-5H2,1,3H3
InChIKeyHNJYTUCLZRVMGT-UHFFFAOYSA-N
XLogP4.47
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile (CID 145493977) is 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile is C=C(CCC)c1ccc(-n2cc(C#N)cc2C)cc1.
What is the InChIKey of 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile?
The InChIKey is HNJYTUCLZRVMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-4-5-13(2)16-6-8-17(9-7-16)19-12-15(11-18)10-14(19)3/h6-10,12H,2,4-5H2,1,3H3.
What are the key properties of 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile?
5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile has a molecular weight of 250.34 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-pent-1-en-2-ylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 145493977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).