(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one

C18H18N2O — CID 21235336

IUPAC(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc2c(c1)N(C)c1ccccc1N2C
InChIInChI=1S/C18H18N2O/c1-13(21)8-9-14-10-11-17-18(12-14)20(3)16-7-5-4-6-15(16)19(17)2/h4-12H,1-3H3/b9-8+
InChIKeyCMXRYTARZPEKJJ-CMDGGOBGSA-N
MW278.36 g/mol
LogP4.14
Rot. Bonds2

About (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one

(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one (PubChem CID 21235336) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one
PubChem CID21235336
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/c1ccc2c(c1)N(C)c1ccccc1N2C
InChIInChI=1S/C18H18N2O/c1-13(21)8-9-14-10-11-17-18(12-14)20(3)16-7-5-4-6-15(16)19(17)2/h4-12H,1-3H3/b9-8+
InChIKeyCMXRYTARZPEKJJ-CMDGGOBGSA-N
XLogP4.14
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one (CID 21235336) is (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one is CC(=O)/C=C/c1ccc2c(c1)N(C)c1ccccc1N2C.
What is the InChIKey of (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one?
The InChIKey is CMXRYTARZPEKJJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13(21)8-9-14-10-11-17-18(12-14)20(3)16-7-5-4-6-15(16)19(17)2/h4-12H,1-3H3/b9-8+.
What are the key properties of (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one?
(E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one has a molecular weight of 278.36 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5,10-dimethylphenazin-2-yl)but-3-en-2-one is sourced from PubChem (CID 21235336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).