1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile

C14H14N2 — CID 4300303

IUPAC1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1ccc(C)c(Cn2cccc2C#N)c1
InChIInChI=1S/C14H14N2/c1-11-5-6-12(2)13(8-11)10-16-7-3-4-14(16)9-15/h3-8H,10H2,1-2H3
InChIKeyLEHHYHMCTOBOSQ-UHFFFAOYSA-N
MW210.28 g/mol
LogP3.02
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile

1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 4300303) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID4300303
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1ccc(C)c(Cn2cccc2C#N)c1
InChIInChI=1S/C14H14N2/c1-11-5-6-12(2)13(8-11)10-16-7-3-4-14(16)9-15/h3-8H,10H2,1-2H3
InChIKeyLEHHYHMCTOBOSQ-UHFFFAOYSA-N
XLogP3.02
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile (CID 4300303) is 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile is Cc1ccc(C)c(Cn2cccc2C#N)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is LEHHYHMCTOBOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-11-5-6-12(2)13(8-11)10-16-7-3-4-14(16)9-15/h3-8H,10H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile?
1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 210.28 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 4300303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).