2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile

C11H12N2O4 — CID 116987688

IUPAC2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
SMILESCCC(C#N)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4/c1-3-7(6-12)8-4-9(13(15)16)11(14)10(5-8)17-2/h4-5,7,14H,3H2,1-2H3
InChIKeyRAADAGARNSIMKT-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.33
Rot. Bonds4

About 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile

2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile (PubChem CID 116987688) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
PubChem CID116987688
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
SMILESCCC(C#N)c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4/c1-3-7(6-12)8-4-9(13(15)16)11(14)10(5-8)17-2/h4-5,7,14H,3H2,1-2H3
InChIKeyRAADAGARNSIMKT-UHFFFAOYSA-N
XLogP2.33
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethylamino]-2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 84817614
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
4-[(1S)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-methoxy-6-nitrophenol
CID 171249105
4-[(1R)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171208075
4-[(1S)-1-aminoprop-2-enyl]-2-methoxy-6-nitrophenol
CID 171227655
4-[(1R)-1-amino-3,3-difluoropropyl]-2-methoxy-6-nitrophenol
CID 171313762
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
ethyl (3R)-3-amino-2-fluoro-3-(4-hydroxy-3-methoxy-5-nitrophenyl)propanoate
CID 171242381
2-(4-fluoro-3-nitrophenyl)butanenitrile
CID 130303070
4-[(1S)-1-aminobut-3-enyl]-2-methoxy-6-nitrophenol
CID 171227659

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile?
The IUPAC name of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile (CID 116987688) is 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile.
What is the SMILES notation for 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile?
The canonical SMILES for 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile is CCC(C#N)c1cc(OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile?
The InChIKey is RAADAGARNSIMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-3-7(6-12)8-4-9(13(15)16)11(14)10(5-8)17-2/h4-5,7,14H,3H2,1-2H3.
What are the key properties of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile?
2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile has a molecular weight of 236.23 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile is sourced from PubChem (CID 116987688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).