2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

C17H19NO2 — CID 52974084

IUPAC2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILESCc1ccc(N=C2C(=O)C3CCCCC3C2=O)c(C)c1
InChIInChI=1S/C17H19NO2/c1-10-7-8-14(11(2)9-10)18-15-16(19)12-5-3-4-6-13(12)17(15)20/h7-9,12-13H,3-6H2,1-2H3
InChIKeyNXARHKMJLXKMRQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.33
Rot. Bonds1

About 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 52974084) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
PubChem CID52974084
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILESCc1ccc(N=C2C(=O)C3CCCCC3C2=O)c(C)c1
InChIInChI=1S/C17H19NO2/c1-10-7-8-14(11(2)9-10)18-15-16(19)12-5-3-4-6-13(12)17(15)20/h7-9,12-13H,3-6H2,1-2H3
InChIKeyNXARHKMJLXKMRQ-UHFFFAOYSA-N
XLogP3.33
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The IUPAC name of 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 52974084) is 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.
What is the SMILES notation for 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The canonical SMILES for 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is Cc1ccc(N=C2C(=O)C3CCCCC3C2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The InChIKey is NXARHKMJLXKMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-10-7-8-14(11(2)9-10)18-15-16(19)12-5-3-4-6-13(12)17(15)20/h7-9,12-13H,3-6H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 269.34 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 52974084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).