1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol

C12H15ClN2O2 — CID 76601140

IUPAC1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol
SMILESOCC(O)c1cnc(C2=CCNCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c13-10-5-9(11(17)7-16)6-15-12(10)8-1-3-14-4-2-8/h1,5-6,11,14,16-17H,2-4,7H2
InChIKeyNGRMHISNRXOZQP-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.14
Rot. Bonds3

About 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol

1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol (PubChem CID 76601140) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol
PubChem CID76601140
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol
SMILESOCC(O)c1cnc(C2=CCNCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c13-10-5-9(11(17)7-16)6-15-12(10)8-1-3-14-4-2-8/h1,5-6,11,14,16-17H,2-4,7H2
InChIKeyNGRMHISNRXOZQP-UHFFFAOYSA-N
XLogP1.14
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol (CID 76601140) is 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol is OCC(O)c1cnc(C2=CCNCC2)c(Cl)c1.
What is the InChIKey of 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol?
The InChIKey is NGRMHISNRXOZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c13-10-5-9(11(17)7-16)6-15-12(10)8-1-3-14-4-2-8/h1,5-6,11,14,16-17H,2-4,7H2.
What are the key properties of 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol?
1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol has a molecular weight of 254.72 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 76601140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).