4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid

C12H7ClN2O4 — CID 117212836

IUPAC4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid
SMILESO=C(Oc1cccc(Cl)c1)c1ccnc(C(=O)O)n1
InChIInChI=1S/C12H7ClN2O4/c13-7-2-1-3-8(6-7)19-12(18)9-4-5-14-10(15-9)11(16)17/h1-6H,(H,16,17)
InChIKeyXRPYDJOORIVFGA-UHFFFAOYSA-N
MW278.65 g/mol
LogP2.05
Rot. Bonds3

About 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid

4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid (PubChem CID 117212836) has the molecular formula C12H7ClN2O4 and a molecular weight of 278.65 g/mol. Its IUPAC name is 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid
PubChem CID117212836
Molecular FormulaC12H7ClN2O4
Molecular Weight278.65 g/mol
Exact Mass278.01
IUPAC Name4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid
SMILESO=C(Oc1cccc(Cl)c1)c1ccnc(C(=O)O)n1
InChIInChI=1S/C12H7ClN2O4/c13-7-2-1-3-8(6-7)19-12(18)9-4-5-14-10(15-9)11(16)17/h1-6H,(H,16,17)
InChIKeyXRPYDJOORIVFGA-UHFFFAOYSA-N
XLogP2.05
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.65
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
2-pyridin-3-yloxycarbonylpyrimidine-4-carboxylic acid
CID 117213051
(3-chlorophenyl) 5-amino-1,2-thiazole-3-carboxylate
CID 117215183
(3-chlorophenyl) 3-(hydroxymethyl)pyridine-2-carboxylate
CID 175032334
(3-chlorophenyl) 3,4,5-trihydroxybenzoate
CID 88595944
(3-chlorophenyl) 5-amino-1-ethylpyrazole-3-carboxylate
CID 117215464
(3-chlorophenyl) 4-amino-1,2-oxazole-5-carboxylate
CID 117218662
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
CID 59517790
(3-chlorophenyl) 5-amino-2H-triazole-4-carboxylate
CID 117213959
4-(3-methoxyphenoxy)pyrimidine-2-carboxylic acid
CID 140976686

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid?
The IUPAC name of 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid (CID 117212836) is 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid is O=C(Oc1cccc(Cl)c1)c1ccnc(C(=O)O)n1.
What is the InChIKey of 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid?
The InChIKey is XRPYDJOORIVFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O4/c13-7-2-1-3-8(6-7)19-12(18)9-4-5-14-10(15-9)11(16)17/h1-6H,(H,16,17).
What are the key properties of 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid?
4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid has a molecular weight of 278.65 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenoxy)carbonylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 117212836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).