5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione

C16H13ClN2O3 — CID 71870856

IUPAC5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(C=C2Cc3cc(Cl)ccc3C2=O)c(=O)n(C)c1=O
InChIInChI=1S/C16H13ClN2O3/c1-18-8-11(15(21)19(2)16(18)22)6-10-5-9-7-12(17)3-4-13(9)14(10)20/h3-4,6-8H,5H2,1-2H3
InChIKeyADFMKESQNBKHPT-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.56
Rot. Bonds1

About 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 71870856) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID71870856
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(C=C2Cc3cc(Cl)ccc3C2=O)c(=O)n(C)c1=O
InChIInChI=1S/C16H13ClN2O3/c1-18-8-11(15(21)19(2)16(18)22)6-10-5-9-7-12(17)3-4-13(9)14(10)20/h3-4,6-8H,5H2,1-2H3
InChIKeyADFMKESQNBKHPT-UHFFFAOYSA-N
XLogP1.56
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 71870856) is 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(C=C2Cc3cc(Cl)ccc3C2=O)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ADFMKESQNBKHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-18-8-11(15(21)19(2)16(18)22)6-10-5-9-7-12(17)3-4-13(9)14(10)20/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 316.74 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 71870856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).