2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid

C11H13ClN2O3 — CID 55139980

IUPAC2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(N2CCCOCC2)c1
InChIInChI=1S/C11H13ClN2O3/c12-9-6-8(11(15)16)7-10(13-9)14-2-1-4-17-5-3-14/h6-7H,1-5H2,(H,15,16)
InChIKeyZGTYOUMBRKFWOV-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.66
Rot. Bonds2

About 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid

2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid (PubChem CID 55139980) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
PubChem CID55139980
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(N2CCCOCC2)c1
InChIInChI=1S/C11H13ClN2O3/c12-9-6-8(11(15)16)7-10(13-9)14-2-1-4-17-5-3-14/h6-7H,1-5H2,(H,15,16)
InChIKeyZGTYOUMBRKFWOV-UHFFFAOYSA-N
XLogP1.66
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.66
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-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid (CID 55139980) is 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(N2CCCOCC2)c1.
What is the InChIKey of 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid?
The InChIKey is ZGTYOUMBRKFWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-9-6-8(11(15)16)7-10(13-9)14-2-1-4-17-5-3-14/h6-7H,1-5H2,(H,15,16).
What are the key properties of 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid?
2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid has a molecular weight of 256.69 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 55139980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).