2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile

C10H5N3O3 — CID 2046

IUPAC2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H
InChIKeyDUQADSPERJRQBW-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.73
Rot. Bonds2

About 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile

2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile (PubChem CID 2046) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile
PubChem CID2046
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H
InChIKeyDUQADSPERJRQBW-UHFFFAOYSA-N
XLogP1.73
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile (CID 2046) is 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile?
The InChIKey is DUQADSPERJRQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O3/c11-5-8(6-12)3-7-1-2-9(13(15)16)10(14)4-7/h1-4,14H.
What are the key properties of 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile?
2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile has a molecular weight of 215.17 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-nitrophenyl)methylidene]propanedinitrile is sourced from PubChem (CID 2046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).