3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile

C16H15N3O — CID 56654705

IUPAC3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccc([C@H]2C[C@@H]2N)cn1
InChIInChI=1S/C16H15N3O/c1-20-16-5-2-10(8-17)6-13(16)15-4-3-11(9-19-15)12-7-14(12)18/h2-6,9,12,14H,7,18H2,1H3/t12-,14+/m1/s1
InChIKeyCDCZLVISFFNMHD-OCCSQVGLSA-N
MW265.32 g/mol
LogP2.44
Rot. Bonds3

About 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile

3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile (PubChem CID 56654705) 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]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile
PubChem CID56654705
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccc([C@H]2C[C@@H]2N)cn1
InChIInChI=1S/C16H15N3O/c1-20-16-5-2-10(8-17)6-13(16)15-4-3-11(9-19-15)12-7-14(12)18/h2-6,9,12,14H,7,18H2,1H3/t12-,14+/m1/s1
InChIKeyCDCZLVISFFNMHD-OCCSQVGLSA-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]-4-methoxybenzonitrile?
The IUPAC name of 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile (CID 56654705) is 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1-c1ccc([C@H]2C[C@@H]2N)cn1.
What is the InChIKey of 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile?
The InChIKey is CDCZLVISFFNMHD-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H15N3O/c1-20-16-5-2-10(8-17)6-13(16)15-4-3-11(9-19-15)12-7-14(12)18/h2-6,9,12,14H,7,18H2,1H3/t12-,14+/m1/s1.
What are the key properties of 3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-methoxybenzonitrile?
3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]-4-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]-4-methoxybenzonitrile is sourced from PubChem (CID 56654705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).