4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile

C14H12N2O2 — CID 139633770

IUPAC4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COC(O)c2ccncc2)cc1
InChIInChI=1S/C14H12N2O2/c15-9-11-1-3-12(4-2-11)10-18-14(17)13-5-7-16-8-6-13/h1-8,14,17H,10H2
InChIKeyKGLQKQGYEAFKOR-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.16
Rot. Bonds4

About 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile

4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile (PubChem CID 139633770) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile
PubChem CID139633770
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COC(O)c2ccncc2)cc1
InChIInChI=1S/C14H12N2O2/c15-9-11-1-3-12(4-2-11)10-18-14(17)13-5-7-16-8-6-13/h1-8,14,17H,10H2
InChIKeyKGLQKQGYEAFKOR-UHFFFAOYSA-N
XLogP2.16
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(propan-2-yloxymethyl)benzonitrile
CID 15647231
4-[1-hydroxy-2-[4-(pyridin-4-ylmethyl)anilino]ethyl]benzonitrile
CID 167991088
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-pyridin-4-ylbenzonitrile
CID 4184629
4-[[hydroxy-(3-methoxypropylamino)methoxy]methyl]benzonitrile
CID 174196593
azanide;pyridine-4-carbonitrile;bis(ruthenium(5+))
CID 22982392
(4-cyanophenyl)methoxy-hydroxy-oxophosphanium
CID 67743268
4-[(dichloroamino)oxymethyl]benzonitrile
CID 23435753
4-(2-hydroxypropyl)benzonitrile
CID 66671297
4-(2-propan-2-yloxyethoxymethyl)benzonitrile
CID 24700236
bis(4-hydroxybenzonitrile);4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139038975
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374

Frequently Asked Questions

What is the IUPAC name of 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile?
The IUPAC name of 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile (CID 139633770) is 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile is N#Cc1ccc(COC(O)c2ccncc2)cc1.
What is the InChIKey of 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile?
The InChIKey is KGLQKQGYEAFKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-9-11-1-3-12(4-2-11)10-18-14(17)13-5-7-16-8-6-13/h1-8,14,17H,10H2.
What are the key properties of 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile?
4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile has a molecular weight of 240.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[hydroxy(pyridin-4-yl)methoxy]methyl]benzonitrile is sourced from PubChem (CID 139633770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).