3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid

C11H10Cl2N2O3 — CID 174211791

IUPAC3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(OCc3cnc(Cl)nc3Cl)(C1)C2
InChIInChI=1S/C11H10Cl2N2O3/c12-7-6(1-14-9(13)15-7)2-18-11-3-10(4-11,5-11)8(16)17/h1H,2-5H2,(H,16,17)
InChIKeyNEQUGDHLQSDGKH-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.31
Rot. Bonds4

About 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 174211791) has the molecular formula C11H10Cl2N2O3 and a molecular weight of 289.12 g/mol. Its IUPAC name is 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID174211791
Molecular FormulaC11H10Cl2N2O3
Molecular Weight289.12 g/mol
Exact Mass288.01
IUPAC Name3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(OCc3cnc(Cl)nc3Cl)(C1)C2
InChIInChI=1S/C11H10Cl2N2O3/c12-7-6(1-14-9(13)15-7)2-18-11-3-10(4-11,5-11)8(16)17/h1H,2-5H2,(H,16,17)
InChIKeyNEQUGDHLQSDGKH-UHFFFAOYSA-N
XLogP2.31
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 174211791) is 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(OCc3cnc(Cl)nc3Cl)(C1)C2.
What is the InChIKey of 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is NEQUGDHLQSDGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O3/c12-7-6(1-14-9(13)15-7)2-18-11-3-10(4-11,5-11)8(16)17/h1H,2-5H2,(H,16,17).
What are the key properties of 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 289.12 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichloropyrimidin-5-yl)methoxy]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 174211791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).