1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile

C16H16N2O2 — CID 114651431

IUPAC1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile
SMILESCCOc1ccc(C(C)=O)cc1Cn1cccc1C#N
InChIInChI=1S/C16H16N2O2/c1-3-20-16-7-6-13(12(2)19)9-14(16)11-18-8-4-5-15(18)10-17/h4-9H,3,11H2,1-2H3
InChIKeyNRYHUQSIBGGFCX-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.01
Rot. Bonds5

About 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile

1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 114651431) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID114651431
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile
SMILESCCOc1ccc(C(C)=O)cc1Cn1cccc1C#N
InChIInChI=1S/C16H16N2O2/c1-3-20-16-7-6-13(12(2)19)9-14(16)11-18-8-4-5-15(18)10-17/h4-9H,3,11H2,1-2H3
InChIKeyNRYHUQSIBGGFCX-UHFFFAOYSA-N
XLogP3.01
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-ethoxy-3-[(2-methylimidazol-1-yl)methyl]phenyl]ethanone
CID 60724560
N-[3-[(5-acetyl-2-ethoxyphenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyanobenzamide
CID 9193974
1-[4-ethoxy-3-[(2-ethylimidazol-1-yl)methyl]phenyl]ethanone
CID 61404928
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
CID 63911813
1-[4-ethoxy-3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]ethanone
CID 60683609
1-[(5-acetyl-2-methoxyphenyl)methyl]-3-bromopyridin-2-one
CID 114760634
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
1-[3-[[2-aminoethyl(methyl)amino]methyl]-4-ethoxyphenyl]ethanone
CID 62687564
(5-acetyl-2-ethoxyphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 9141014
1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
CID 119927271

Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile (CID 114651431) is 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile is CCOc1ccc(C(C)=O)cc1Cn1cccc1C#N.
What is the InChIKey of 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is NRYHUQSIBGGFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-3-20-16-7-6-13(12(2)19)9-14(16)11-18-8-4-5-15(18)10-17/h4-9H,3,11H2,1-2H3.
What are the key properties of 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile?
1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 114651431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).