(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one

C18H15NO2 — CID 11832707

IUPAC(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one
SMILESCc1ccc(C(=O)/C=C2/c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C18H15NO2/c1-12-7-9-13(10-8-12)17(20)11-16-14-5-3-4-6-15(14)18(21)19(16)2/h3-11H,1-2H3/b16-11-
InChIKeyCYHCDZFLVODDSN-WJDWOHSUSA-N
MW277.32 g/mol
LogP3.30
Rot. Bonds2

About (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one

(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one (PubChem CID 11832707) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one.

Molecular Properties

Compound Name(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one
PubChem CID11832707
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one
SMILESCc1ccc(C(=O)/C=C2/c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C18H15NO2/c1-12-7-9-13(10-8-12)17(20)11-16-14-5-3-4-6-15(14)18(21)19(16)2/h3-11H,1-2H3/b16-11-
InChIKeyCYHCDZFLVODDSN-WJDWOHSUSA-N
XLogP3.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one?
The IUPAC name of (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one (CID 11832707) is (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one.
What is the SMILES notation for (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one?
The canonical SMILES for (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one is Cc1ccc(C(=O)/C=C2/c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one?
The InChIKey is CYHCDZFLVODDSN-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12-7-9-13(10-8-12)17(20)11-16-14-5-3-4-6-15(14)18(21)19(16)2/h3-11H,1-2H3/b16-11-.
What are the key properties of (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one?
(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one has a molecular weight of 277.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one is sourced from PubChem (CID 11832707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).