2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one

C21H24N2O — CID 10495949

IUPAC2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one
SMILESC/N=C1\c2ccccc2C(=O)N1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H24N2O/c1-13(2)15-11-8-12-16(14(3)4)19(15)23-20(22-5)17-9-6-7-10-18(17)21(23)24/h6-14H,1-5H3/b22-20+
InChIKeyLPAJYMDESNIZEN-LSDHQDQOSA-N
MW320.44 g/mol
LogP4.97
Rot. Bonds3

About 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one

2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one (PubChem CID 10495949) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one.

Molecular Properties

Compound Name2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one
PubChem CID10495949
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one
SMILESC/N=C1\c2ccccc2C(=O)N1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H24N2O/c1-13(2)15-11-8-12-16(14(3)4)19(15)23-20(22-5)17-9-6-7-10-18(17)21(23)24/h6-14H,1-5H3/b22-20+
InChIKeyLPAJYMDESNIZEN-LSDHQDQOSA-N
XLogP4.97
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one?
The IUPAC name of 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one (CID 10495949) is 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one.
What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one?
The canonical SMILES for 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one is C/N=C1\c2ccccc2C(=O)N1c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one?
The InChIKey is LPAJYMDESNIZEN-LSDHQDQOSA-N. The full InChI is InChI=1S/C21H24N2O/c1-13(2)15-11-8-12-16(14(3)4)19(15)23-20(22-5)17-9-6-7-10-18(17)21(23)24/h6-14H,1-5H3/b22-20+.
What are the key properties of 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one?
2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one has a molecular weight of 320.44 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-di(propan-2-yl)phenyl]-3-methyliminoisoindol-1-one is sourced from PubChem (CID 10495949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).