4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile

C17H16N2O2 — CID 124565473

IUPAC4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2cnccc2[C@@H](O)C2CC2)ccc1C#N
InChIInChI=1S/C17H16N2O2/c1-21-16-8-12(4-5-13(16)9-18)15-10-19-7-6-14(15)17(20)11-2-3-11/h4-8,10-11,17,20H,2-3H2,1H3/t17-/m0/s1
InChIKeyZBDAFPFUMDODLD-KRWDZBQOSA-N
MW280.33 g/mol
LogP3.07
Rot. Bonds4

About 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile

4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile (PubChem CID 124565473) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile
PubChem CID124565473
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2cnccc2[C@@H](O)C2CC2)ccc1C#N
InChIInChI=1S/C17H16N2O2/c1-21-16-8-12(4-5-13(16)9-18)15-10-19-7-6-14(15)17(20)11-2-3-11/h4-8,10-11,17,20H,2-3H2,1H3/t17-/m0/s1
InChIKeyZBDAFPFUMDODLD-KRWDZBQOSA-N
XLogP3.07
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile
CID 124565468
4-[4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile
CID 53236850
4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile
CID 91664460
(3-methoxy-4-pyridinyl)-(oxolan-3-yl)methanol
CID 105066290
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787482
3-(3,4-dimethoxyphenyl)-4-methoxypyridine
CID 71341978
(4-methyl-3-pyridinyl)-(4-propan-2-ylcyclohexyl)methanol
CID 66273752
4-(2-methoxyphenyl)benzene-1,2-dicarbonitrile
CID 15889206
4-hydroxy-5-(1-hydroxyethyl)-2-methoxybenzonitrile
CID 117283459
3-cyclopropyl-1-(3-methoxy-4-pyridinyl)propan-1-ol
CID 105066324
3-propan-2-yloxypyridine-4-carbonitrile
CID 91623739
4-(4-amino-6-morpholin-4-yl-3-pyridinyl)-2-methoxybenzonitrile
CID 66632477

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile (CID 124565473) is 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile is COc1cc(-c2cnccc2[C@@H](O)C2CC2)ccc1C#N.
What is the InChIKey of 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile?
The InChIKey is ZBDAFPFUMDODLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-16-8-12(4-5-13(16)9-18)15-10-19-7-6-14(15)17(20)11-2-3-11/h4-8,10-11,17,20H,2-3H2,1H3/t17-/m0/s1.
What are the key properties of 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile?
4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile is sourced from PubChem (CID 124565473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).