ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate

C16H16N2O2 — CID 67266978

IUPACethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1-c1ccc(C)cc1C
InChIInChI=1S/C16H16N2O2/c1-4-20-16(19)15-13(10-17)7-8-18(15)14-6-5-11(2)9-12(14)3/h5-9H,4H2,1-3H3
InChIKeyIVKFBQMRLMRZHF-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.14
Rot. Bonds3

About ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate

ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate (PubChem CID 67266978) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
PubChem CID67266978
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Nameethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C#N)ccn1-c1ccc(C)cc1C
InChIInChI=1S/C16H16N2O2/c1-4-20-16(19)15-13(10-17)7-8-18(15)14-6-5-11(2)9-12(14)3/h5-9H,4H2,1-3H3
InChIKeyIVKFBQMRLMRZHF-UHFFFAOYSA-N
XLogP3.14
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-2-(morpholine-4-carbonyl)pyrrole-3-carbonitrile
CID 809865
1-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)pyrrole-3-carbonitrile
CID 42748963
2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-(2,4-dimethylphenyl)pyrrole-3-carbonitrile
CID 809870
1-(2,4-dimethylphenyl)-2-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrole-3-carbonitrile
CID 3434352
1-(2,4-dimethylphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 82117088
ethyl 1-benzyl-3-cyanopyrrole-2-carboxylate
CID 71403790
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 4-(3-cyano-5-methylindol-1-yl)benzoate
CID 59224858
1-(2,5-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrole-3-carbonitrile
CID 42748396
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate (CID 67266978) is ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C#N)ccn1-c1ccc(C)cc1C.
What is the InChIKey of ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate?
The InChIKey is IVKFBQMRLMRZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-4-20-16(19)15-13(10-17)7-8-18(15)14-6-5-11(2)9-12(14)3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate?
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 67266978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).