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

C9H8N2O4 — CID 116987650

IUPAC2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
SMILESCOc1cc(CC#N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H8N2O4/c1-15-8-5-6(2-3-10)4-7(9(8)12)11(13)14/h4-5,12H,2H2,1H3
InChIKeyGCXUPFVIAKFNHJ-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.38
Rot. Bonds3

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

2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile (PubChem CID 116987650) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
PubChem CID116987650
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
SMILESCOc1cc(CC#N)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H8N2O4/c1-15-8-5-6(2-3-10)4-7(9(8)12)11(13)14/h4-5,12H,2H2,1H3
InChIKeyGCXUPFVIAKFNHJ-UHFFFAOYSA-N
XLogP1.38
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.38
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

4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
2-(4-hydroxy-3-methoxy-5-nitrophenyl)butanenitrile
CID 116987688
4-fluoro-2-methoxy-6-nitrophenol
CID 134392027
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol
CID 116987626
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-piperazin-1-ylpropan-1-one
CID 112720332
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile?
The IUPAC name of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile (CID 116987650) is 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile is COc1cc(CC#N)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile?
The InChIKey is GCXUPFVIAKFNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-15-8-5-6(2-3-10)4-7(9(8)12)11(13)14/h4-5,12H,2H2,1H3.
What are the key properties of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile?
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile has a molecular weight of 208.17 g/mol, XLogP of 1.38, 3 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)acetonitrile is sourced from PubChem (CID 116987650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).