4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron

C12H15FeNO2 — CID 169008870

IUPAC4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
SMILESCC(O)C(c1ccc(C#N)cc1)C(C)O.[Fe]
InChIInChI=1S/C12H15NO2.Fe/c1-8(14)12(9(2)15)11-5-3-10(7-13)4-6-11;/h3-6,8-9,12,14-15H,1-2H3;
InChIKeyIJUIIRAIEHLDOP-UHFFFAOYSA-N
MW261.10 g/mol
LogP1.40
Rot. Bonds3

About 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron

4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron (PubChem CID 169008870) has the molecular formula C12H15FeNO2 and a molecular weight of 261.10 g/mol. Its IUPAC name is 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron.

Molecular Properties

Compound Name4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
PubChem CID169008870
Molecular FormulaC12H15FeNO2
Molecular Weight261.10 g/mol
Exact Mass261.05
IUPAC Name4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
SMILESCC(O)C(c1ccc(C#N)cc1)C(C)O.[Fe]
InChIInChI=1S/C12H15NO2.Fe/c1-8(14)12(9(2)15)11-5-3-10(7-13)4-6-11;/h3-6,8-9,12,14-15H,1-2H3;
InChIKeyIJUIIRAIEHLDOP-UHFFFAOYSA-N
XLogP1.40
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 90078922
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-(1-aminoethyl)benzonitrile
CID 11544790
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
CID 115480929
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron?
The IUPAC name of 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron (CID 169008870) is 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron.
What is the SMILES notation for 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron?
The canonical SMILES for 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron is CC(O)C(c1ccc(C#N)cc1)C(C)O.[Fe].
What is the InChIKey of 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron?
The InChIKey is IJUIIRAIEHLDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.Fe/c1-8(14)12(9(2)15)11-5-3-10(7-13)4-6-11;/h3-6,8-9,12,14-15H,1-2H3;.
What are the key properties of 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron?
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron has a molecular weight of 261.10 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron is sourced from PubChem (CID 169008870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).