methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate

C14H14N2O2 — CID 117003303

IUPACmethyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CC=C(C#N)CC1
InChIInChI=1S/C14H14N2O2/c1-18-14(17)12-4-2-3-5-13(12)16-8-6-11(10-15)7-9-16/h2-6H,7-9H2,1H3
InChIKeyPOSVDOIILXIRIV-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.13
Rot. Bonds2

About methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate

methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate (PubChem CID 117003303) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate
PubChem CID117003303
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Namemethyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate
SMILESCOC(=O)c1ccccc1N1CC=C(C#N)CC1
InChIInChI=1S/C14H14N2O2/c1-18-14(17)12-4-2-3-5-13(12)16-8-6-11(10-15)7-9-16/h2-6H,7-9H2,1H3
InChIKeyPOSVDOIILXIRIV-UHFFFAOYSA-N
XLogP2.13
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate?
The IUPAC name of methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate (CID 117003303) is methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate.
What is the SMILES notation for methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate?
The canonical SMILES for methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate is COC(=O)c1ccccc1N1CC=C(C#N)CC1.
What is the InChIKey of methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate?
The InChIKey is POSVDOIILXIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-18-14(17)12-4-2-3-5-13(12)16-8-6-11(10-15)7-9-16/h2-6H,7-9H2,1H3.
What are the key properties of methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate?
methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate has a molecular weight of 242.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyano-3,6-dihydro-2H-pyridin-1-yl)benzoate is sourced from PubChem (CID 117003303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).