2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one

C12H10N2O2 — CID 174169493

IUPAC2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one
SMILESCc1nccc(-c2ccccc(=O)c2O)n1
InChIInChI=1S/C12H10N2O2/c1-8-13-7-6-10(14-8)9-4-2-3-5-11(15)12(9)16/h2-7H,1H3,(H,15,16)
InChIKeySRZSHMCVTIXRKU-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.52
Rot. Bonds1

About 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one

2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 174169493) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID174169493
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one
SMILESCc1nccc(-c2ccccc(=O)c2O)n1
InChIInChI=1S/C12H10N2O2/c1-8-13-7-6-10(14-8)9-4-2-3-5-11(15)12(9)16/h2-7H,1H3,(H,15,16)
InChIKeySRZSHMCVTIXRKU-UHFFFAOYSA-N
XLogP1.52
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one (CID 174169493) is 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one is Cc1nccc(-c2ccccc(=O)c2O)n1.
What is the InChIKey of 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is SRZSHMCVTIXRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-13-7-6-10(14-8)9-4-2-3-5-11(15)12(9)16/h2-7H,1H3,(H,15,16).
What are the key properties of 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 214.22 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(2-methylpyrimidin-4-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 174169493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).