2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid

C14H10ClNO4 — CID 174456248

IUPAC2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1-c1ccc(Cl)nc1
InChIInChI=1S/C14H10ClNO4/c1-20-14(19)10-4-2-3-9(13(17)18)12(10)8-5-6-11(15)16-7-8/h2-7H,1H3,(H,17,18)
InChIKeyNSSYFOYIEBQGOM-UHFFFAOYSA-N
MW291.69 g/mol
LogP2.89
Rot. Bonds3

About 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid

2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid (PubChem CID 174456248) has the molecular formula C14H10ClNO4 and a molecular weight of 291.69 g/mol. Its IUPAC name is 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid
PubChem CID174456248
Molecular FormulaC14H10ClNO4
Molecular Weight291.69 g/mol
Exact Mass291.03
IUPAC Name2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1-c1ccc(Cl)nc1
InChIInChI=1S/C14H10ClNO4/c1-20-14(19)10-4-2-3-9(13(17)18)12(10)8-5-6-11(15)16-7-8/h2-7H,1H3,(H,17,18)
InChIKeyNSSYFOYIEBQGOM-UHFFFAOYSA-N
XLogP2.89
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid?
The IUPAC name of 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid (CID 174456248) is 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid is COC(=O)c1cccc(C(=O)O)c1-c1ccc(Cl)nc1.
What is the InChIKey of 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid?
The InChIKey is NSSYFOYIEBQGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4/c1-20-14(19)10-4-2-3-9(13(17)18)12(10)8-5-6-11(15)16-7-8/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid?
2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid has a molecular weight of 291.69 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-3-pyridinyl)-3-methoxycarbonylbenzoic acid is sourced from PubChem (CID 174456248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).