2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile

C16H15N3O — CID 81304180

IUPAC2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2Cc3ccc(N)cc3C2)c1
InChIInChI=1S/C16H15N3O/c1-20-15-5-3-11(8-17)16(7-15)19-9-12-2-4-14(18)6-13(12)10-19/h2-7H,9-10,18H2,1H3
InChIKeyJBNOBVBJEZMNOF-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.67
Rot. Bonds2

About 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile

2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile (PubChem CID 81304180) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile
PubChem CID81304180
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(N2Cc3ccc(N)cc3C2)c1
InChIInChI=1S/C16H15N3O/c1-20-15-5-3-11(8-17)16(7-15)19-9-12-2-4-14(18)6-13(12)10-19/h2-7H,9-10,18H2,1H3
InChIKeyJBNOBVBJEZMNOF-UHFFFAOYSA-N
XLogP2.67
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile?
The IUPAC name of 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile (CID 81304180) is 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile?
The canonical SMILES for 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile is COc1ccc(C#N)c(N2Cc3ccc(N)cc3C2)c1.
What is the InChIKey of 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile?
The InChIKey is JBNOBVBJEZMNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-20-15-5-3-11(8-17)16(7-15)19-9-12-2-4-14(18)6-13(12)10-19/h2-7H,9-10,18H2,1H3.
What are the key properties of 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile?
2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile has a molecular weight of 265.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1,3-dihydroisoindol-2-yl)-4-methoxybenzonitrile is sourced from PubChem (CID 81304180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).