4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile

C16H15N3O2 — CID 77010442

IUPAC4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCC(=NO)c1ccc(C)cc1OCc1ccnc(C#N)c1
InChIInChI=1S/C16H15N3O2/c1-11-3-4-15(12(2)19-20)16(7-11)21-10-13-5-6-18-14(8-13)9-17/h3-8,20H,10H2,1-2H3
InChIKeySYCKFMWZEHIHFL-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.04
Rot. Bonds4

About 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile

4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 77010442) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile
PubChem CID77010442
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCC(=NO)c1ccc(C)cc1OCc1ccnc(C#N)c1
InChIInChI=1S/C16H15N3O2/c1-11-3-4-15(12(2)19-20)16(7-11)21-10-13-5-6-18-14(8-13)9-17/h3-8,20H,10H2,1-2H3
InChIKeySYCKFMWZEHIHFL-UHFFFAOYSA-N
XLogP3.04
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 63888861
4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 78953385
N-[1-[2-[(4-fluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 77003503
(NZ)-N-[1-[2-[(3-chloro-4-fluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 103038202
4-[(2-acetylphenoxy)methyl]pyridine-2-carbonitrile
CID 63882534
4-[(2-ethoxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63883843
(NZ)-N-[1-[2-[(2,6-difluorophenyl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 114930383
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 107671245
4-[(4-hydroxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63882551
4-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyridine-2-carbonitrile
CID 63885020
2-[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]propanenitrile
CID 77003570

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile (CID 77010442) is 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile is CC(=NO)c1ccc(C)cc1OCc1ccnc(C#N)c1.
What is the InChIKey of 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is SYCKFMWZEHIHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-3-4-15(12(2)19-20)16(7-11)21-10-13-5-6-18-14(8-13)9-17/h3-8,20H,10H2,1-2H3.
What are the key properties of 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile?
4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 77010442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).