4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile

C15H12N4O2 — CID 103202777

IUPAC4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2C(=O)c3cccc(N)c3C2=O)cc1C#N
InChIInChI=1S/C15H12N4O2/c1-18-7-9(5-10(18)6-16)8-19-14(20)11-3-2-4-12(17)13(11)15(19)21/h2-5,7H,8,17H2,1H3
InChIKeySQOGVJDRGZYIOB-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.28
Rot. Bonds2

About 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile

4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile (PubChem CID 103202777) has the molecular formula C15H12N4O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
PubChem CID103202777
Molecular FormulaC15H12N4O2
Molecular Weight280.29 g/mol
Exact Mass280.10
IUPAC Name4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
SMILESCn1cc(CN2C(=O)c3cccc(N)c3C2=O)cc1C#N
InChIInChI=1S/C15H12N4O2/c1-18-7-9(5-10(18)6-16)8-19-14(20)11-3-2-4-12(17)13(11)15(19)21/h2-5,7H,8,17H2,1H3
InChIKeySQOGVJDRGZYIOB-UHFFFAOYSA-N
XLogP1.28
TPSA92.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[(3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 850937
3-[2-(4-amino-1,3-dioxoisoindol-2-yl)ethyl]benzonitrile
CID 22337033
4-amino-2-[(3-fluoro-4-methylphenyl)methyl]isoindole-1,3-dione
CID 63644863
4-amino-2-[(1-ethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 62128305
3-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]pyridine-2-carbonitrile
CID 62893908
4-amino-2-[(3-bromo-4-hydroxyphenyl)methyl]isoindole-1,3-dione
CID 63046235
4-amino-2-[(3-aminothiophen-2-yl)methyl]isoindole-1,3-dione
CID 66386937
4-amino-2-[(4-fluoro-2-methylphenyl)methyl]isoindole-1,3-dione
CID 62135589
4-amino-2-(3-methoxypropyl)isoindole-1,3-dione
CID 43153305
4-amino-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 19363369
4-amino-2-pentan-2-ylisoindole-1,3-dione
CID 22492374
4-amino-2-[(3-methyl-4-pyridinyl)methyl]isoindole-1,3-dione
CID 114700741

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The IUPAC name of 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile (CID 103202777) is 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile is Cn1cc(CN2C(=O)c3cccc(N)c3C2=O)cc1C#N.
What is the InChIKey of 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile?
The InChIKey is SQOGVJDRGZYIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2/c1-18-7-9(5-10(18)6-16)8-19-14(20)11-3-2-4-12(17)13(11)15(19)21/h2-5,7H,8,17H2,1H3.
What are the key properties of 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile?
4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-1,3-dioxoisoindol-2-yl)methyl]-1-methylpyrrole-2-carbonitrile is sourced from PubChem (CID 103202777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).