2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione

C17H19NO2 — CID 11219411

IUPAC2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(Nc2ccc(C(C)C)cc2)=CC1=O
InChIInChI=1S/C17H19NO2/c1-10(2)13-5-7-14(8-6-13)18-15-9-16(19)11(3)12(4)17(15)20/h5-10,18H,1-4H3
InChIKeyLKSRLAPIXQRJGZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.59
Rot. Bonds3

About 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione

2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11219411) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione
PubChem CID11219411
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(Nc2ccc(C(C)C)cc2)=CC1=O
InChIInChI=1S/C17H19NO2/c1-10(2)13-5-7-14(8-6-13)18-15-9-16(19)11(3)12(4)17(15)20/h5-10,18H,1-4H3
InChIKeyLKSRLAPIXQRJGZ-UHFFFAOYSA-N
XLogP3.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione (CID 11219411) is 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(Nc2ccc(C(C)C)cc2)=CC1=O.
What is the InChIKey of 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is LKSRLAPIXQRJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-10(2)13-5-7-14(8-6-13)18-15-9-16(19)11(3)12(4)17(15)20/h5-10,18H,1-4H3.
What are the key properties of 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione?
2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 269.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(4-propan-2-ylanilino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11219411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).