2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid

C12H15ClN2O2 — CID 107062188

IUPAC2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCCCCC2)c1Cl
InChIInChI=1S/C12H15ClN2O2/c13-10-9(12(16)17)5-6-14-11(10)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2,(H,16,17)
InChIKeyOTZOMKCWFOBDMO-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.81
Rot. Bonds2

About 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid

2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid (PubChem CID 107062188) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid
PubChem CID107062188
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(N2CCCCCC2)c1Cl
InChIInChI=1S/C12H15ClN2O2/c13-10-9(12(16)17)5-6-14-11(10)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2,(H,16,17)
InChIKeyOTZOMKCWFOBDMO-UHFFFAOYSA-N
XLogP2.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 107062567
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chloropyridine-4-carboxylic acid
CID 107062809
2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-chloropyridine-4-carboxylic acid
CID 107063092
3-pyrrolidin-1-ylpyridazine-4-carboxylic acid
CID 80517688
3-chloro-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-4-carboxylic acid
CID 107063089
4-tert-butyl-3-chloro-2-piperidin-1-ylpyridine
CID 167673329
3-chloropyridine-2,4-dicarboxylic acid
CID 134247663
lithium;2,3-dichloropyridine-4-carboxylic acid;hydride
CID 174387872
oxazepan-2-yl-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 122144453
2-(azepan-1-yl)-N-(2-chlorophenyl)pyridine-3-carboxamide
CID 84576263
3-fluoro-2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 105381703

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid (CID 107062188) is 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid is O=C(O)c1ccnc(N2CCCCCC2)c1Cl.
What is the InChIKey of 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid?
The InChIKey is OTZOMKCWFOBDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-9(12(16)17)5-6-14-11(10)15-7-3-1-2-4-8-15/h5-6H,1-4,7-8H2,(H,16,17).
What are the key properties of 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid?
2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid has a molecular weight of 254.72 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 107062188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).