2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid

C11H5Cl3N2O2 — CID 118824968

IUPAC2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(Cl)c(Cl)c2Cl)nc1
InChIInChI=1S/C11H5Cl3N2O2/c12-7-2-1-6(8(13)9(7)14)10-15-3-5(4-16-10)11(17)18/h1-4H,(H,17,18)
InChIKeyZZSAVCFOLZJUOW-UHFFFAOYSA-N
MW303.53 g/mol
LogP3.80
Rot. Bonds2

About 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid

2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid (PubChem CID 118824968) has the molecular formula C11H5Cl3N2O2 and a molecular weight of 303.53 g/mol. Its IUPAC name is 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid
PubChem CID118824968
Molecular FormulaC11H5Cl3N2O2
Molecular Weight303.53 g/mol
Exact Mass301.94
IUPAC Name2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(-c2ccc(Cl)c(Cl)c2Cl)nc1
InChIInChI=1S/C11H5Cl3N2O2/c12-7-2-1-6(8(13)9(7)14)10-15-3-5(4-16-10)11(17)18/h1-4H,(H,17,18)
InChIKeyZZSAVCFOLZJUOW-UHFFFAOYSA-N
XLogP3.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylic acid
CID 71742726
2-chloro-5-(2,3,4-trichlorophenyl)pyridine-4-carboxylic acid
CID 119011318
2-(2,4,6-trichlorophenyl)pyrimidine-5-carboxylic acid
CID 118830549
2-(3-chloro-4-methylphenyl)pyrimidine-5-carboxylic acid
CID 24903647
2-[3,5-bis(2,3,4-trichlorophenyl)-4-pyridinyl]acetic acid
CID 134635869
2-[2-fluoro-5-(2,3,4-trichlorophenyl)-3-pyridinyl]acetic acid
CID 133090375
2-[3-(2,6-dichloro-4-fluorobenzoyl)indolizin-1-yl]pyrimidine-5-carboxylic acid
CID 121472848
2-[5-fluoro-3-(2,3,4-trichlorophenyl)-2-pyridinyl]acetic acid
CID 133090411
3-chloro-4-(2,3,4-trichlorophenyl)benzoyl chloride
CID 134617312
2-(4-hydroxyphenyl)pyrimidine-5-carboxylic acid
CID 135574114
6-amino-5-(2,4-dichlorophenyl)pyridine-3-carboxylic acid
CID 133087190
6-methoxy-5-(2,3,4-trichlorophenyl)pyridine-2-carboxylic acid
CID 134636463

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid (CID 118824968) is 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(-c2ccc(Cl)c(Cl)c2Cl)nc1.
What is the InChIKey of 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid?
The InChIKey is ZZSAVCFOLZJUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl3N2O2/c12-7-2-1-6(8(13)9(7)14)10-15-3-5(4-16-10)11(17)18/h1-4H,(H,17,18).
What are the key properties of 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid?
2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid has a molecular weight of 303.53 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4-trichlorophenyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118824968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).