4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile

C17H17N3O2 — CID 154041601

IUPAC4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile
SMILESCC(C)(C)ON=C(c1ccccn1)c1cc(C#N)ccc1O
InChIInChI=1S/C17H17N3O2/c1-17(2,3)22-20-16(14-6-4-5-9-19-14)13-10-12(11-18)7-8-15(13)21/h4-10,21H,1-3H3
InChIKeyKDDGNABLTSMFDB-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.23
Rot. Bonds3

About 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile

4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile (PubChem CID 154041601) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile
PubChem CID154041601
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile
SMILESCC(C)(C)ON=C(c1ccccn1)c1cc(C#N)ccc1O
InChIInChI=1S/C17H17N3O2/c1-17(2,3)22-20-16(14-6-4-5-9-19-14)13-10-12(11-18)7-8-15(13)21/h4-10,21H,1-3H3
InChIKeyKDDGNABLTSMFDB-UHFFFAOYSA-N
XLogP3.23
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile (CID 154041601) is 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile is CC(C)(C)ON=C(c1ccccn1)c1cc(C#N)ccc1O.
What is the InChIKey of 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile?
The InChIKey is KDDGNABLTSMFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-17(2,3)22-20-16(14-6-4-5-9-19-14)13-10-12(11-18)7-8-15(13)21/h4-10,21H,1-3H3.
What are the key properties of 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile?
4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[N-[(2-methylpropan-2-yl)oxy]-C-pyridin-2-ylcarbonimidoyl]benzonitrile is sourced from PubChem (CID 154041601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).