5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile

C15H14N2O2 — CID 79107365

IUPAC5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2ccc(C(C)=O)c2)cc1C#N
InChIInChI=1S/C15H14N2O2/c1-11(18)13-5-6-17(10-13)9-12-3-4-15(19-2)14(7-12)8-16/h3-7,10H,9H2,1-2H3
InChIKeyCFIRLRJRMHNMML-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.62
Rot. Bonds4

About 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile

5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 79107365) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID79107365
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2ccc(C(C)=O)c2)cc1C#N
InChIInChI=1S/C15H14N2O2/c1-11(18)13-5-6-17(10-13)9-12-3-4-15(19-2)14(7-12)8-16/h3-7,10H,9H2,1-2H3
InChIKeyCFIRLRJRMHNMML-UHFFFAOYSA-N
XLogP2.62
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]ethanone
CID 79107037
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 66404758
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanone
CID 79106520
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854
methyl 4-amino-1-[(3-cyano-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 65340215
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229

Frequently Asked Questions

What is the IUPAC name of 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile (CID 79107365) is 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile is COc1ccc(Cn2ccc(C(C)=O)c2)cc1C#N.
What is the InChIKey of 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is CFIRLRJRMHNMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-11(18)13-5-6-17(10-13)9-12-3-4-15(19-2)14(7-12)8-16/h3-7,10H,9H2,1-2H3.
What are the key properties of 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile?
5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 79107365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).