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

C12H16ClN3O2 — CID 139391113

IUPAC[5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid
SMILESCN1C=C(Cl)C(NC(=O)O)=CC1C1=CCNCC1
InChIInChI=1S/C12H16ClN3O2/c1-16-7-9(13)10(15-12(17)18)6-11(16)8-2-4-14-5-3-8/h2,6-7,11,14-15H,3-5H2,1H3,(H,17,18)
InChIKeyGBYJYPIYFZZPGE-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.45
Rot. Bonds2

About [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid

[5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid (PubChem CID 139391113) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid.

Molecular Properties

Compound Name[5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid
PubChem CID139391113
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name[5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid
SMILESCN1C=C(Cl)C(NC(=O)O)=CC1C1=CCNCC1
InChIInChI=1S/C12H16ClN3O2/c1-16-7-9(13)10(15-12(17)18)6-11(16)8-2-4-14-5-3-8/h2,6-7,11,14-15H,3-5H2,1H3,(H,17,18)
InChIKeyGBYJYPIYFZZPGE-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[5-fluoro-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2-dihydropyridin-3-yl]carbamic acid
CID 155141772
4-(1,2-dihydropyridin-6-yl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 121267334
[3-chloro-1-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid
CID 139391116

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid?
The IUPAC name of [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid (CID 139391113) is [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid.
What is the SMILES notation for [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid?
The canonical SMILES for [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid is CN1C=C(Cl)C(NC(=O)O)=CC1C1=CCNCC1.
What is the InChIKey of [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid?
The InChIKey is GBYJYPIYFZZPGE-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/h2,6-7,11,14-15H,3-5H2,1H3,(H,17,18).
What are the key properties of [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid?
[5-chloro-1-methyl-2-(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 [5-chloro-1-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-4-yl]carbamic acid is sourced from PubChem (CID 139391113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).