[3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid

C12H16ClN3O2 — CID 139391116

IUPAC[3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid
SMILESCN1CC(Cl)=C(NC(=O)O)C=C1C1=CCNCC1
InChIInChI=1S/C12H16ClN3O2/c1-16-7-9(13)10(15-12(17)18)6-11(16)8-2-4-14-5-3-8/h2,6,14-15H,3-5,7H2,1H3,(H,17,18)
InChIKeyKUPLFARAJHYSRE-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.45
Rot. Bonds2

About [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid

[3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid (PubChem CID 139391116) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid.

Molecular Properties

Compound Name[3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid
PubChem CID139391116
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name[3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid
SMILESCN1CC(Cl)=C(NC(=O)O)C=C1C1=CCNCC1
InChIInChI=1S/C12H16ClN3O2/c1-16-7-9(13)10(15-12(17)18)6-11(16)8-2-4-14-5-3-8/h2,6,14-15H,3-5,7H2,1H3,(H,17,18)
InChIKeyKUPLFARAJHYSRE-UHFFFAOYSA-N
XLogP1.45
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid?
The IUPAC name of [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid (CID 139391116) is [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid.
What is the SMILES notation for [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid?
The canonical SMILES for [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid is CN1CC(Cl)=C(NC(=O)O)C=C1C1=CCNCC1.
What is the InChIKey of [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid?
The InChIKey is KUPLFARAJHYSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-16-7-9(13)10(15-12(17)18)6-11(16)8-2-4-14-5-3-8/h2,6,14-15H,3-5,7H2,1H3,(H,17,18).
What are the key properties of [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid?
[3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid has a molecular weight of 269.73 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid is sourced from PubChem (CID 139391116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).