5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid

C11H12ClN3O3 — CID 65363492

IUPAC5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
SMILESO=C1CN(c2ncc(C(=O)O)cc2Cl)CCCN1
InChIInChI=1S/C11H12ClN3O3/c12-8-4-7(11(17)18)5-14-10(8)15-3-1-2-13-9(16)6-15/h4-5H,1-3,6H2,(H,13,16)(H,17,18)
InChIKeyRCFSAFPIHHJYGU-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.76
Rot. Bonds2

About 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid

5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid (PubChem CID 65363492) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
PubChem CID65363492
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Name5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
SMILESO=C1CN(c2ncc(C(=O)O)cc2Cl)CCCN1
InChIInChI=1S/C11H12ClN3O3/c12-8-4-7(11(17)18)5-14-10(8)15-3-1-2-13-9(16)6-15/h4-5H,1-3,6H2,(H,13,16)(H,17,18)
InChIKeyRCFSAFPIHHJYGU-UHFFFAOYSA-N
XLogP0.76
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid (CID 65363492) is 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid is O=C1CN(c2ncc(C(=O)O)cc2Cl)CCCN1.
What is the InChIKey of 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid?
The InChIKey is RCFSAFPIHHJYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c12-8-4-7(11(17)18)5-14-10(8)15-3-1-2-13-9(16)6-15/h4-5H,1-3,6H2,(H,13,16)(H,17,18).
What are the key properties of 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid?
5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid has a molecular weight of 269.69 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 65363492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).