2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione

C18H15NO2 — CID 57456325

IUPAC2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione
SMILESCC(C=C1C=CN(C)C=C1)=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO2/c1-12(11-13-7-9-19(2)10-8-13)16-17(20)14-5-3-4-6-15(14)18(16)21/h3-11H,1-2H3
InChIKeyMPSCIEYLVAYOIC-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.28
Rot. Bonds1

About 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione

2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione (PubChem CID 57456325) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione
PubChem CID57456325
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione
SMILESCC(C=C1C=CN(C)C=C1)=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO2/c1-12(11-13-7-9-19(2)10-8-13)16-17(20)14-5-3-4-6-15(14)18(16)21/h3-11H,1-2H3
InChIKeyMPSCIEYLVAYOIC-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione?
The IUPAC name of 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione (CID 57456325) is 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione is CC(C=C1C=CN(C)C=C1)=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione?
The InChIKey is MPSCIEYLVAYOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c1-12(11-13-7-9-19(2)10-8-13)16-17(20)14-5-3-4-6-15(14)18(16)21/h3-11H,1-2H3.
What are the key properties of 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione?
2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione has a molecular weight of 277.32 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methyl-4-pyridinylidene)propan-2-ylidene]indene-1,3-dione is sourced from PubChem (CID 57456325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).