1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione

C12H15NO3 — CID 103347929

IUPAC1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione
SMILESCOc1cccc(C(=O)C(C)CC(C)=O)n1
InChIInChI=1S/C12H15NO3/c1-8(7-9(2)14)12(15)10-5-4-6-11(13-10)16-3/h4-6,8H,7H2,1-3H3
InChIKeyOIHUFHJADNFLKV-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds5

About 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione

1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione (PubChem CID 103347929) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione.

Molecular Properties

Compound Name1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione
PubChem CID103347929
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione
SMILESCOc1cccc(C(=O)C(C)CC(C)=O)n1
InChIInChI=1S/C12H15NO3/c1-8(7-9(2)14)12(15)10-5-4-6-11(13-10)16-3/h4-6,8H,7H2,1-3H3
InChIKeyOIHUFHJADNFLKV-UHFFFAOYSA-N
XLogP1.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione?
The IUPAC name of 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione (CID 103347929) is 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione.
What is the SMILES notation for 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione?
The canonical SMILES for 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione is COc1cccc(C(=O)C(C)CC(C)=O)n1.
What is the InChIKey of 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione?
The InChIKey is OIHUFHJADNFLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(7-9(2)14)12(15)10-5-4-6-11(13-10)16-3/h4-6,8H,7H2,1-3H3.
What are the key properties of 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione?
1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione has a molecular weight of 221.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-2-pyridinyl)-2-methylpentane-1,4-dione is sourced from PubChem (CID 103347929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).