3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile

C16H15N3O — CID 70163595

IUPAC3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(-c2ccc([C@H]3C[C@@H]3N)cn2)c1
InChIInChI=1S/C16H15N3O/c1-20-13-5-10(8-17)4-12(6-13)16-3-2-11(9-19-16)14-7-15(14)18/h2-6,9,14-15H,7,18H2,1H3/t14-,15+/m1/s1
InChIKeyQCSDZLQTWIZEDW-CABCVRRESA-N
MW265.32 g/mol
LogP2.44
Rot. Bonds3

About 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile

3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile (PubChem CID 70163595) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile
PubChem CID70163595
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(-c2ccc([C@H]3C[C@@H]3N)cn2)c1
InChIInChI=1S/C16H15N3O/c1-20-13-5-10(8-17)4-12(6-13)16-3-2-11(9-19-16)14-7-15(14)18/h2-6,9,14-15H,7,18H2,1H3/t14-,15+/m1/s1
InChIKeyQCSDZLQTWIZEDW-CABCVRRESA-N
XLogP2.44
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile?
The IUPAC name of 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile (CID 70163595) is 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile?
The canonical SMILES for 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile is COc1cc(C#N)cc(-c2ccc([C@H]3C[C@@H]3N)cn2)c1.
What is the InChIKey of 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile?
The InChIKey is QCSDZLQTWIZEDW-CABCVRRESA-N. The full InChI is InChI=1S/C16H15N3O/c1-20-13-5-10(8-17)4-12(6-13)16-3-2-11(9-19-16)14-7-15(14)18/h2-6,9,14-15H,7,18H2,1H3/t14-,15+/m1/s1.
What are the key properties of 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile?
3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile has a molecular weight of 265.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-5-methoxybenzonitrile is sourced from PubChem (CID 70163595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).