1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid

C12H16N2O3 — CID 114992287

IUPAC1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(n2cccnc2=O)CCCCCC1
InChIInChI=1S/C12H16N2O3/c15-10(16)12(6-3-1-2-4-7-12)14-9-5-8-13-11(14)17/h5,8-9H,1-4,6-7H2,(H,15,16)
InChIKeyXTSGUZYZCFIAMO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.38
Rot. Bonds2

About 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid

1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid (PubChem CID 114992287) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid
PubChem CID114992287
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1(n2cccnc2=O)CCCCCC1
InChIInChI=1S/C12H16N2O3/c15-10(16)12(6-3-1-2-4-7-12)14-9-5-8-13-11(14)17/h5,8-9H,1-4,6-7H2,(H,15,16)
InChIKeyXTSGUZYZCFIAMO-UHFFFAOYSA-N
XLogP1.38
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(2-Oxopyrimidin-1-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 43360676
1-(2-Oxopyrimidin-1-yl)cyclopentane-1-carboxylic acid
CID 82235586
1-(2-Oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
CID 82235599
2-[4-(2-Oxopyrimidin-1-yl)cyclohexyl]acetic acid
CID 84018059
2-(2-Oxopyrimidin-1-yl)-2-propylpentanoic acid
CID 93826743
2,5-Dimethyl-2-(2-oxopyrimidin-1-yl)hexanoic acid
CID 114990602
2-Methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
CID 114992284
3-Methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
CID 114992285
4-Methyl-1-(2-oxopyrimidin-1-yl)cyclohexane-1-carboxylic acid
CID 114992286

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid (CID 114992287) is 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid is O=C(O)C1(n2cccnc2=O)CCCCCC1.
What is the InChIKey of 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid?
The InChIKey is XTSGUZYZCFIAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-10(16)12(6-3-1-2-4-7-12)14-9-5-8-13-11(14)17/h5,8-9H,1-4,6-7H2,(H,15,16).
What are the key properties of 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid?
1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopyrimidin-1-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114992287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).