ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate

C16H16BrNO3 — CID 11595476

IUPACethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C16H16BrNO3/c1-4-21-16(20)15-10(2)9-14(19)18(11(15)3)13-7-5-12(17)6-8-13/h5-9H,4H2,1-3H3
InChIKeyVUDSHZWDBVJGPO-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.39
Rot. Bonds3

About ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate

ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate (PubChem CID 11595476) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
PubChem CID11595476
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Nameethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate
SMILESCCOC(=O)c1c(C)cc(=O)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C16H16BrNO3/c1-4-21-16(20)15-10(2)9-14(19)18(11(15)3)13-7-5-12(17)6-8-13/h5-9H,4H2,1-3H3
InChIKeyVUDSHZWDBVJGPO-UHFFFAOYSA-N
XLogP3.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate (CID 11595476) is ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate is CCOC(=O)c1c(C)cc(=O)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
The InChIKey is VUDSHZWDBVJGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-4-21-16(20)15-10(2)9-14(19)18(11(15)3)13-7-5-12(17)6-8-13/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate?
ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate has a molecular weight of 350.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromophenyl)-2,4-dimethyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 11595476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).