2-[(3-nitrophenyl)methylidene]propanedinitrile

C10H5N3O2 — CID 17797

IUPAC2-[(3-nitrophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H5N3O2/c11-6-9(7-12)4-8-2-1-3-10(5-8)13(14)15/h1-5H
InChIKeyUQMJZLGIKHAOQZ-UHFFFAOYSA-N
MW199.17 g/mol
LogP2.03
Rot. Bonds2

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

2-[(3-nitrophenyl)methylidene]propanedinitrile (PubChem CID 17797) has the molecular formula C10H5N3O2 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methylidene]propanedinitrile
PubChem CID17797
Molecular FormulaC10H5N3O2
Molecular Weight199.17 g/mol
Exact Mass199.04
IUPAC Name2-[(3-nitrophenyl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H5N3O2/c11-6-9(7-12)4-8-2-1-3-10(5-8)13(14)15/h1-5H
InChIKeyUQMJZLGIKHAOQZ-UHFFFAOYSA-N
XLogP2.03
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrophenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3-nitrophenyl)methylidene]propanedinitrile (CID 17797) is 2-[(3-nitrophenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3-nitrophenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3-nitrophenyl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-nitrophenyl)methylidene]propanedinitrile?
The InChIKey is UQMJZLGIKHAOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O2/c11-6-9(7-12)4-8-2-1-3-10(5-8)13(14)15/h1-5H.
What are the key properties of 2-[(3-nitrophenyl)methylidene]propanedinitrile?
2-[(3-nitrophenyl)methylidene]propanedinitrile has a molecular weight of 199.17 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methylidene]propanedinitrile is sourced from PubChem (CID 17797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).