6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride

C12H17ClN2O2 — CID 50988787

IUPAC6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C12H16N2O2.ClH/c15-12(16)10-5-6-11(13-9-10)14-7-3-1-2-4-8-14;/h5-6,9H,1-4,7-8H2,(H,15,16);1H
InChIKeyVCCHWAPMJQFCQA-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.58
Rot. Bonds2

About 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride

6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride (PubChem CID 50988787) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride
PubChem CID50988787
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C12H16N2O2.ClH/c15-12(16)10-5-6-11(13-9-10)14-7-3-1-2-4-8-14;/h5-6,9H,1-4,7-8H2,(H,15,16);1H
InChIKeyVCCHWAPMJQFCQA-UHFFFAOYSA-N
XLogP2.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride (CID 50988787) is 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is VCCHWAPMJQFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c15-12(16)10-5-6-11(13-9-10)14-7-3-1-2-4-8-14;/h5-6,9H,1-4,7-8H2,(H,15,16);1H.
What are the key properties of 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride?
6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 50988787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).