2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid

C15H13ClN2O4 — CID 140848117

IUPAC2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid
SMILES[2H]N(CC(=O)O)C(=O)c1ncc(-c2cc(Cl)ccc2C)cc1O
InChIInChI=1S/C15H13ClN2O4/c1-8-2-3-10(16)5-11(8)9-4-12(19)14(17-6-9)15(22)18-7-13(20)21/h2-6,19H,7H2,1H3,(H,18,22)(H,20,21)/i/hD
InChIKeyXFZFCHHQSHMUBB-DYCDLGHISA-N
MW321.74 g/mol
LogP2.23
Rot. Bonds4

About 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid

2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid (PubChem CID 140848117) has the molecular formula C15H13ClN2O4 and a molecular weight of 321.74 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid
PubChem CID140848117
Molecular FormulaC15H13ClN2O4
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid
SMILES[2H]N(CC(=O)O)C(=O)c1ncc(-c2cc(Cl)ccc2C)cc1O
InChIInChI=1S/C15H13ClN2O4/c1-8-2-3-10(16)5-11(8)9-4-12(19)14(17-6-9)15(22)18-7-13(20)21/h2-6,19H,7H2,1H3,(H,18,22)(H,20,21)/i/hD
InChIKeyXFZFCHHQSHMUBB-DYCDLGHISA-N
XLogP2.23
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid?
The IUPAC name of 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid (CID 140848117) is 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid.
What is the SMILES notation for 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid?
The canonical SMILES for 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid is [2H]N(CC(=O)O)C(=O)c1ncc(-c2cc(Cl)ccc2C)cc1O.
What is the InChIKey of 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid?
The InChIKey is XFZFCHHQSHMUBB-DYCDLGHISA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-8-2-3-10(16)5-11(8)9-4-12(19)14(17-6-9)15(22)18-7-13(20)21/h2-6,19H,7H2,1H3,(H,18,22)(H,20,21)/i/hD.
What are the key properties of 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid?
2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid has a molecular weight of 321.74 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methylphenyl)-3-hydroxypyridine-2-carbonyl]-deuterioamino]acetic acid is sourced from PubChem (CID 140848117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).