4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid

C13H8ClN3O3 — CID 107553002

IUPAC4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid
SMILESCc1cc(C#N)nc(Oc2cc(Cl)ccc2C(=O)O)n1
InChIInChI=1S/C13H8ClN3O3/c1-7-4-9(6-15)17-13(16-7)20-11-5-8(14)2-3-10(11)12(18)19/h2-5H,1H3,(H,18,19)
InChIKeyBFEDDJXAUWLBOE-UHFFFAOYSA-N
MW289.68 g/mol
LogP2.80
Rot. Bonds3

About 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid

4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid (PubChem CID 107553002) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid
PubChem CID107553002
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid
SMILESCc1cc(C#N)nc(Oc2cc(Cl)ccc2C(=O)O)n1
InChIInChI=1S/C13H8ClN3O3/c1-7-4-9(6-15)17-13(16-7)20-11-5-8(14)2-3-10(11)12(18)19/h2-5H,1H3,(H,18,19)
InChIKeyBFEDDJXAUWLBOE-UHFFFAOYSA-N
XLogP2.80
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
4-chloro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 61396038
4-chloro-2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]benzoic acid
CID 105363210
4-bromo-2-(5-chloro-2-cyanophenoxy)benzoic acid
CID 63082119
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid
CID 107016460
2-(4-chloro-3,5-dimethylphenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107545806
6-methyl-2-[(2-methyl-3-pyridinyl)oxy]pyrimidine-4-carbonitrile
CID 107545995
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-6-methylpyrimidine-4-carbonitrile
CID 107546090
2-(5-amino-2-bromophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107552173
2-(2-fluoro-4-nitrophenoxy)-6-methylpyrimidine-4-carbonitrile
CID 107545863
6-methyl-2-(2-propan-2-ylphenoxy)pyrimidine-4-carbonitrile
CID 107545714
4-chloro-2-(4-iodophenoxy)benzoic acid
CID 63514896

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid?
The IUPAC name of 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid (CID 107553002) is 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid?
The canonical SMILES for 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid is Cc1cc(C#N)nc(Oc2cc(Cl)ccc2C(=O)O)n1.
What is the InChIKey of 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid?
The InChIKey is BFEDDJXAUWLBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c1-7-4-9(6-15)17-13(16-7)20-11-5-8(14)2-3-10(11)12(18)19/h2-5H,1H3,(H,18,19).
What are the key properties of 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid?
4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid has a molecular weight of 289.68 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid is sourced from PubChem (CID 107553002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).